(1R,9aR)-1-{1H-pyrrolo[2,3-b]pyridin-1-ylmethyl}-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 553522
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: n1(c2c(cc1)cccn2)C[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: O[C@]1(CCCN2[C@@H]1CCCC2)Cn1ccc2c1nccc2
• InChI: InChI=1S/C17H23N3O/c21-17(8-4-11-19-10-2-1-6-15(17)19)13-20-12-7-14-5-3-9-18-16(14)20/h3,5,7,9,12,15,21H,1-2,4,6,8,10-11,13H2/t15-,17-/m1/s1
• InChIKey: MHKMTHSGNHUPDK-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-{1H-pyrrolo[2,3-b]pyridin-1-ylmethyl}-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-{pyrrolo[2,3-b]pyridin-1-ylmethyl}-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-(1H-pyrrolo[2,3-b]pyridin-1-ylmethyl)octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.7569685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.375188
• LogD (pH = 7.4): -0.23491152
• Log P: 2.0734825
• 摩尔折射率: 83.0613 cm^3
• 极化性: 33.007336 Å^3
• 极化表面积: 41.29 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: 2.19
• LOG S: -2.14
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 2