(1R,9aR)-1-{[(1H-indol-4-ylmethyl)amino]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 515828
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N12[C@@H]([C@](O)(CNCc3c4c([nH]cc4)ccc3)CCC1)CCCC2
• Canonical SMILES: O[C@@]1(CNCc2cccc3c2cc[nH]3)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H27N3O/c23-19(9-4-12-22-11-2-1-7-18(19)22)14-20-13-15-5-3-6-17-16(15)8-10-21-17/h3,5-6,8,10,18,20-21,23H,1-2,4,7,9,11-14H2/t18-,19-/m1/s1
• InChIKey: AGOGPYYWWAAROA-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.838273
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.367219
• LogD (pH = 7.4): -0.86761683
• Log P: 2.2583656
• 摩尔折射率: 93.6169 cm^3
• 极化性: 38.054317 Å^3
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.62
• LOG S: -2.72
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 4