(4S,4aS,8aS)-1-{imidazo[1,2-a]pyridine-2-carbonyl}-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 535432
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C23H25N3O2/c27-22(19-16-25-14-7-6-12-21(25)24-19)26-15-13-23(28,17-8-2-1-3-9-17)18-10-4-5-11-20(18)26/h1-3,6-9,12,14,16,18,20,28H,4-5,10-11,13,15H2/t18-,20-,23+/m0/s1
• InChIKey: ATOBRMMLYLMVAB-GREBRCKQSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-{imidazo[1,2-a]pyridine-2-carbonyl}-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-{imidazo[1,2-a]pyridine-2-carbonyl}-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.789193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.804476
• LogD (pH = 7.4): 2.8089004
• Log P: 2.8089573
• 摩尔折射率: 108.8207 cm^3
• 极化性: 41.45125 Å^3
• 极化表面积: 57.84 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: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.39
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 2