(1R,9aR)-1-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 854753
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1(c2c(nc1)cc(c(c2)C)C)C[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: Cc1cc2ncn(c2cc1C)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H27N3O/c1-14-10-16-17(11-15(14)2)22(13-20-16)12-19(23)7-5-9-21-8-4-3-6-18(19)21/h10-11,13,18,23H,3-9,12H2,1-2H3/t18-,19-/m1/s1
• InChIKey: PHZUGMWKCDKDLB-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-[(5,6-dimethyl-1,3-benzodiazol-1-yl)methyl]-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-[(5,6-dimethyl-1H-benzimidazol-1-yl)methyl]octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.755481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7478653
• LogD (pH = 7.4): 0.8951082
• Log P: 3.1380317
• 摩尔折射率: 93.172 cm^3
• 极化性: 37.219482 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: 3.41
• LOG S: -3.39
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 2