CAS 137590-32-0

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Also known as: (r)-[(2s,4s,5r)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-[[(1r)-2-methyl-1-propanoyloxypropoxy]-(4-phenylbutyl)phosphoryl]acetic acid, (8a,9r)-cinchonan-9-ol mono[[(s)-[(1r)-2-methyl-1-(1-oxopropoxy)propoxy](4-phenylbutyl)phosphinyl]ac, Cinchonan-9-ol, (8alpha,9r)-, mono[[(s)-[(1r)-2-methyl-1-(1-oxopropoxy)propoxy](4-phenylbutyl)phosphinyl]acetate] (salt) (9ci), Ec 415-820-8, Dtxsid401334999, Akos015999139

Molecular Formula

C₃₈H₅₁N₂O₇P

Molecular Weight

678.8 g/mol

InChI Key

AMCLPZVIVCCLMU-ZBTQCTNHSA-N

1 2D Structure

CAS 137590-32-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-[[(1R)-2-methyl-1-propanoyloxypropoxy]-(4-phenylbutyl)phosphoryl]acetic acid

2.1.2 InChI

InChI=1S/C19H22N2O.C19H29O6P/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;1-4-18(22)24-19(15(2)3)25-26(23,14-17(20)21)13-9-8-12-16-10-6-5-7-11-16/h2-7,9,13-14,18-19,22H,1,8,10-12H2;5-7,10-11,15,19H,4,8-9,12-14H2,1-3H3,(H,20,21)/t13-,14-,18-,19+;19-,26?/m01/s1

2.1.3 InChI Key

AMCLPZVIVCCLMU-ZBTQCTNHSA-N

2.1.4 Canonical SMILES

CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)O.C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O

2.1.5 Isomeric SMILES

CCC(=O)O[C@@H](C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)O.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. (r)-[(2s,4s,5r)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-[[(1r)-2-methyl-1-propanoyloxypropoxy]-(4-phenylbutyl)phosphoryl]acetic Acid

2. (8a,9r)-cinchonan-9-ol Mono[[(s)-[(1r)-2-methyl-1-(1-oxopropoxy)propoxy](4-phenylbutyl)phosphinyl]ac

3. Cinchonan-9-ol, (8alpha,9r)-, Mono[[(s)-[(1r)-2-methyl-1-(1-oxopropoxy)propoxy](4-phenylbutyl)phosphinyl]acetate] (salt) (9ci)

4. Ec 415-820-8

5. Dtxsid401334999

6. Akos015999139

7. (r-(r*,s*))-((2-methyl-1-(1-oxopropoxy)propoxy)-(4-phenylbutyl)phosphinyl) Acetic Acid, (-)-cinchonidine (1:1) Salt

8. Cs-0197912

9. (1r)-quinolin-4-yl((2s,4s,5r)-5-vinylquinuclidin-2-yl)methanol 2-(((r)-2-methyl-1-(propionyloxy)propoxy)(4-phenylbutyl)phosphoryl)acetate

10. (8alpha,9r)-cinchonan-9-ol Mono[[(s)-[(1r)-2-methyl-1-(1-oxopropoxy)propoxy](4-phenylbutyl)phosphinyl]acetate] (salt)

11. (r)-quinolin-4-yl((1s,2s,4s,5r)-5-vinylquinuclidin-2-yl)methanol2-(((r)-2-methyl-1-(propionyloxy)propoxy)(4-phenylbutyl)phosphoryl)aceticacid(1:1)

12. [r-(r*,s*)]-[[2-methyl-1-(1-oxopropoxy)-propoxy] (4-phenylbutyl) Phosophinyl]acetic Acid, Cinchonidine Salt

2.3 Create Date

2013-05-31

3 Chemical and Physical Properties

Molecular Formula	C₃₈H₅₁N₂O₇P
Molecular Weight	678.8 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	16
Exact Mass	678.34338897 g/mol
Monoisotopic Mass	678.34338897 g/mol
Topological Polar Surface Area	126 Å²
Heavy Atom Count	48
Formal Charge	0
Complexity	897
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2