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

• ChemBase编号: 670930
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 5-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinoline-1-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinoline-1-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]carbonyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 13.789196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.661077
• LogD (pH = 7.4): 2.6610773
• Log P: 2.6610775
• 摩尔折射率: 102.507 cm^3
• 极化性: 39.42525 Å^3
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.94
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 2