(1S,9aR)-1-({8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-octahydro-1H-quinolizine

• ChemBase编号: 594282
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H31N3O/c1-26-17-7-8-20-18(13-17)19-15-24(12-9-21(19)23-20)14-16-5-4-11-25-10-3-2-6-22(16)25/h7-8,13,16,22-23H,2-6,9-12,14-15H2,1H3/t16-,22+/m0/s1
• InChIKey: OZHZZSHKBFEUDB-KSFYIVLOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-({8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-octahydro-1H-quinolizine
• IUPAC传统名: (1S,9aR)-1-({8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-octahydro-1H-quinolizine
• 别名: 8-methoxy-2-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 16.239536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.07149
• LogD (pH = 7.4): 0.85811967
• Log P: 3.0260184
• 摩尔折射率: 107.4304 cm^3
• 极化性: 42.82812 Å^3
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.12
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 3