(1R,9aR)-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 576444
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c12c([nH]c3c1cccc3)CCN(C2)C[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: O[C@]1(CCCN2[C@@H]1CCCC2)CN1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H29N3O/c25-21(10-5-12-24-11-4-3-8-20(21)24)15-23-13-9-19-17(14-23)16-6-1-2-7-18(16)22-19/h1-2,6-7,20,22,25H,3-5,8-15H2/t20-,21-/m1/s1
• InChIKey: OHVRXSAPOQEZNN-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-ylmethyl)octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.826323
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2483654
• LogD (pH = 7.4): 0.13994893
• Log P: 2.3726017
• 摩尔折射率: 102.2091 cm^3
• 极化性: 40.923874 Å^3
• 极化表面积: 42.5 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: 2
• Log P: 3.17
• LOG S: -3.37
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 2