(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](quinolin-4-yl)methanol; 2-{[(1R)-2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetic acid

• ChemBase ID: 287690
• Molecular Formular: C38H51N2O7P
• Molecular Mass: 678.794501
• Monoisotopic Mass: 678.34338861
• SMILES: O[C@H](c1ccnc2ccccc12)[C@H]1N2C[C@H](C=C)[C@H](CC2)C1.O=C(O)CP(=O)(CCCCc1ccccc1)O[C@@H](OC(=O)CC)C(C)C
• Canonical SMILES: C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](c1ccnc2c1cccc2)O.CCC(=O)O[C@@H](C(C)C)OP(=O)(CC(=O)O)CCCCc1ccccc1
• 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
• InChIKey: AMCLPZVIVCCLMU-ZBTQCTNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](quinolin-4-yl)methanol; 2-{[(1R)-2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetic acid
• IUPAC Traditional name: [(1R)-2-methyl-1-(propanoyloxy)propoxy(4-phenylbutyl)phosphoryl]acetic acid; cinchonidine
• Synonyms: (R)-Quinolin-4-yl((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol 2-(((R)-2-methyl-1-(propionyloxy)propoxy)(4-phenylbutyl)phosphoryl)acetic acid(1:1)

Database IDs

• CAS Number: 137590-32-0
• PubChem SID: 180673221
• PubChem CID: 71463650

CALCULATED PROPERTIES

• Acid pKa: 4.4154506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8628974
• LogD (pH = 7.4): 1.0753025
• Log P: 3.9807
• Molar Refractivity: 98.5111 cm^3
• Polarizability: 39.493336 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%