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

• ChemBase编号: 537127
• 分子式: C25H31N3OS
• 平均质量: 421.59814
• 单一同位素质量: 421.21878363
• SMILES: n1c(c2cscc2)c(cc2c1cc(cc2)OC)CNC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CNC[C@@H]1CCCN2[C@@H]1CCCC2)c1cscc1
• InChI: InChI=1S/C25H31N3OS/c1-29-22-8-7-18-13-21(25(27-23(18)14-22)20-9-12-30-17-20)16-26-15-19-5-4-11-28-10-3-2-6-24(19)28/h7-9,12-14,17,19,24,26H,2-6,10-11,15-16H2,1H3/t19-,24+/m0/s1
• InChIKey: OPKHOKZQBSJFNG-YADARESESA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]({[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]({[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine
• 别名: 1-[7-methoxy-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.80447567
• LogD (pH = 7.4): 1.4365003
• Log P: 4.7841926
• 摩尔折射率: 123.543 cm^3
• 极化性: 51.00379 Å^3
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.58
• LOG S: -4.01
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 5