[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]({[6-(trifluoromethyl)pyridin-3-yl]methyl})amine

• ChemBase编号: 354008
• 分子式: C17H24F3N3
• 平均质量: 327.3877696
• 单一同位素质量: 327.19223244
• SMILES: C(c1ncc(cc1)CNC[C@H]1[C@@H]2N(CCC1)CCCC2)(F)(F)F
• Canonical SMILES: FC(c1ccc(cn1)CNC[C@@H]1CCCN2[C@@H]1CCCC2)(F)F
• InChI: InChI=1S/C17H24F3N3/c18-17(19,20)16-7-6-13(11-22-16)10-21-12-14-4-3-9-23-8-2-1-5-15(14)23/h6-7,11,14-15,21H,1-5,8-10,12H2/t14-,15+/m0/s1
• InChIKey: YASDNYAIVIAPFZ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]({[6-(trifluoromethyl)pyridin-3-yl]methyl})amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]({[6-(trifluoromethyl)pyridin-3-yl]methyl})amine
• 别名: 1-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4489763
• LogD (pH = 7.4): 0.15385059
• Log P: 3.016718
• 摩尔折射率: 84.7333 cm^3
• 极化性: 32.26375 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.68
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 4