[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]({[7-chloro-2-(2,3-dimethoxyphenyl)quinolin-3-yl]methyl})amine

• ChemBase编号: 666380
• 分子式: C28H34ClN3O2
• 平均质量: 480.04146
• 单一同位素质量: 479.23395502
• SMILES: c1(nc2c(cc1CNC[C@H]1[C@@H]3N(CCC1)CCCC3)ccc(c2)Cl)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1nc2cc(Cl)ccc2cc1CNC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C28H34ClN3O2/c1-33-26-10-5-8-23(28(26)34-2)27-21(15-19-11-12-22(29)16-24(19)31-27)18-30-17-20-7-6-14-32-13-4-3-9-25(20)32/h5,8,10-12,15-16,20,25,30H,3-4,6-7,9,13-14,17-18H2,1-2H3/t20-,25+/m0/s1
• InChIKey: RHENZTAMNRYXLL-NBGIEHNGSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]({[7-chloro-2-(2,3-dimethoxyphenyl)quinolin-3-yl]methyl})amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]({[7-chloro-2-(2,3-dimethoxyphenyl)quinolin-3-yl]methyl})amine
• 别名: 1-[7-chloro-2-(2,3-dimethoxyphenyl)-3-quinolinyl]-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13364263
• LogD (pH = 7.4): 2.126286
• Log P: 5.450124
• 摩尔折射率: 137.7052 cm^3
• 极化性: 56.70743 Å^3
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.55
• LOG S: -4.46
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 5