[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][2-(3-methoxy-4-propoxyphenyl)ethyl]amine

• ChemBase编号: 569473
• 分子式: C22H36N2O2
• 平均质量: 360.53344
• 单一同位素质量: 360.2776784
• SMILES: N12[C@@H]([C@H](CNCCc3cc(c(cc3)OCCC)OC)CCC1)CCCC2
• Canonical SMILES: CCCOc1ccc(cc1OC)CCNC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H36N2O2/c1-3-15-26-21-10-9-18(16-22(21)25-2)11-12-23-17-19-7-6-14-24-13-5-4-8-20(19)24/h9-10,16,19-20,23H,3-8,11-15,17H2,1-2H3/t19-,20+/m0/s1
• InChIKey: MJVXHNPIPIKWFZ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][2-(3-methoxy-4-propoxyphenyl)ethyl]amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][2-(3-methoxy-4-propoxyphenyl)ethyl]amine
• 别名: 2-(3-methoxy-4-propoxyphenyl)-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): -1.7824734
• LogD (pH = 7.4): 0.3527133
• Log P: 3.8233404
• 摩尔折射率: 108.2425 cm^3
• 极化性: 42.68161 Å^3
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -3.99
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 9