(4S,4aS,8aS)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 607959
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: c1(nc(n2c1cccc2)C)CN1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: Cc1nc(c2n1cccc2)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C24H29N3O/c1-18-25-21(23-13-7-8-15-27(18)23)17-26-16-14-24(28,19-9-3-2-4-10-19)20-11-5-6-12-22(20)26/h2-4,7-10,13,15,20,22,28H,5-6,11-12,14,16-17H2,1H3/t20-,22-,24+/m0/s1
• InChIKey: ZJQJQNMEXBHYGL-ODGPQVTHSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.790868
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1028175
• LogD (pH = 7.4): 1.5801396
• Log P: 2.9229043
• 摩尔折射率: 113.1824 cm^3
• 极化性: 44.452114 Å^3
• 极化表面积: 40.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.42
• 极化表面积: 40.77 Å^2
• 可自由旋转的化学键: 3