(1S,9aR)-1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-octahydro-1H-quinolizine

• ChemBase编号: 711002
• 分子式: C21H29N3
• 平均质量: 323.47506
• 单一同位素质量: 323.23614794
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)C[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: C1CCN2[C@H](C1)[C@@H](CCC2)CN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H29N3/c1-2-8-19-17(7-1)18-10-13-23(15-20(18)22-19)14-16-6-5-12-24-11-4-3-9-21(16)24/h1-2,7-8,16,21-22H,3-6,9-15H2/t16-,21+/m0/s1
• InChIKey: XWGJOMIDPBQEMP-HRAATJIYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-octahydro-1H-quinolizine
• IUPAC传统名: (1S,9aR)-1-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-octahydro-1H-quinolizine
• 别名: 2-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.448328
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3586102
• LogD (pH = 7.4): 1.38119
• Log P: 3.412391
• 摩尔折射率: 100.8568 cm^3
• 极化性: 40.35619 Å^3
• 极化表面积: 22.27 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: 2
• 质子供体: 1
• Log P: 3.45
• LOG S: -3.5
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 2