[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][2-(2,3-dimethoxyphenyl)ethyl]amine

• ChemBase编号: 432662
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N12[C@@H]([C@H](CNCCc3c(c(OC)ccc3)OC)CCC1)CCCC2
• Canonical SMILES: COc1c(CCNC[C@@H]2CCCN3[C@@H]2CCCC3)cccc1OC
• InChI: InChI=1S/C20H32N2O2/c1-23-19-10-5-7-16(20(19)24-2)11-12-21-15-17-8-6-14-22-13-4-3-9-18(17)22/h5,7,10,17-18,21H,3-4,6,8-9,11-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: YMBKLVNOLMKBJZ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][2-(2,3-dimethoxyphenyl)ethyl]amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][2-(2,3-dimethoxyphenyl)ethyl]amine
• 别名: 2-(2,3-dimethoxyphenyl)-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6565893
• LogD (pH = 7.4): -0.4528388
• Log P: 2.94401
• 摩尔折射率: 98.9699 cm^3
• 极化性: 38.993816 Å^3
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.89
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 7