(1R,9aR)-1-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 740091
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: [nH]1cc(c2c1cccc2)CCNC[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: O[C@@]1(CNCCc2c[nH]c3c2cccc3)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H29N3O/c24-20(10-5-13-23-12-4-3-8-19(20)23)15-21-11-9-16-14-22-18-7-2-1-6-17(16)18/h1-2,6-7,14,19,21-22,24H,3-5,8-13,15H2/t19-,20-/m1/s1
• InChIKey: QFIOFJHONUSTIG-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-({[2-(1H-indol-3-yl)ethyl]amino}methyl)octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.840696
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.154188
• LogD (pH = 7.4): -0.8165685
• Log P: 2.5470269
• 摩尔折射率: 98.3719 cm^3
• 极化性: 39.822647 Å^3
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.81
• LOG S: -2.98
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 5