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

• ChemBase编号: 362266
• 分子式: C24H28ClN3S
• 平均质量: 426.01722
• 单一同位素质量: 425.16924659
• SMILES: n1c(c2cscc2)c(cc2c1cc(cc2)Cl)CNC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CNC[C@@H]1CCCN2[C@@H]1CCCC2)c1cscc1
• InChI: InChI=1S/C24H28ClN3S/c25-21-7-6-17-12-20(24(27-22(17)13-21)19-8-11-29-16-19)15-26-14-18-4-3-10-28-9-2-1-5-23(18)28/h6-8,11-13,16,18,23,26H,1-5,9-10,14-15H2/t18-,23+/m0/s1
• InChIKey: WAALMNOAZBPIHG-FDDCHVKYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.038910817
• LogD (pH = 7.4): 2.2167249
• Log P: 5.5459085
• 摩尔折射率: 121.8846 cm^3
• 极化性: 50.32563 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.06
• LOG S: -4.89
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 5