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

• ChemBase编号: 500523
• 分子式: C27H32FN3O
• 平均质量: 433.5608832
• 单一同位素质量: 433.25294088
• SMILES: n1c(c(cc2c1cc(cc2)F)CNC[C@H]1[C@@H]2N(CCC1)CCCC2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(F)ccc2cc1CNC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C27H32FN3O/c1-32-24-8-4-6-20(15-24)27-22(14-19-10-11-23(28)16-25(19)30-27)18-29-17-21-7-5-13-31-12-3-2-9-26(21)31/h4,6,8,10-11,14-16,21,26,29H,2-3,5,7,9,12-13,17-18H2,1H3/t21-,26+/m0/s1
• InChIKey: GCMXMJWVWVJHDW-HFZDXXHNSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]({[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl})amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]({[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl})amine
• 别名: 1-[7-fluoro-2-(3-methoxyphenyl)-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): -0.44028214
• LogD (pH = 7.4): 1.8077925
• Log P: 5.1464524
• 摩尔折射率: 126.6536 cm^3
• 极化性: 51.98414 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.83
• LOG S: -4.03
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 5