5-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinoline-1-carbonyl]pyridine-2-carbonitrile

• ChemBase ID: 670930
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: N1(C(=O)c2cnc(C#N)cc2)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c23-14-18-11-10-16(15-24-18)21(26)25-13-12-22(27,17-6-2-1-3-7-17)19-8-4-5-9-20(19)25/h1-3,6-7,10-11,15,19-20,27H,4-5,8-9,12-13H2/t19-,20-,22+/m0/s1
• InChIKey: CHRVLHLSJVFUEO-JAXLGGSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinoline-1-carbonyl]pyridine-2-carbonitrile
• IUPAC Traditional name: 5-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinoline-1-carbonyl]pyridine-2-carbonitrile
• Synonyms: 5-{[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]carbonyl}-2-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.789196
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.661077
• LogD (pH = 7.4): 2.6610773
• Log P: 2.6610775
• Molar Refractivity: 102.507 cm^3
• Polarizability: 39.42525 Å^3
• Polar Surface Area: 77.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -3.94
• Polar Surface Area: 77.22 Å^2
• Rotatable Bonds: 2