1-[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-decahydro-1,6-naphthyridin-1-yl]butan-1-one

• ChemBase编号: 427877
• 分子式: C20H25F3N2O2
• 平均质量: 382.4199096
• 单一同位素质量: 382.18681271
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]2[C@@H](N(C(=O)CCC)CCC2)CC1
• Canonical SMILES: CCCC(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H25F3N2O2/c1-2-4-18(26)25-11-3-5-15-13-24(12-10-17(15)25)19(27)14-6-8-16(9-7-14)20(21,22)23/h6-9,15,17H,2-5,10-13H2,1H3/t15-,17+/m1/s1
• InChIKey: WPNMSXIZOUKRAZ-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-decahydro-1,6-naphthyridin-1-yl]butan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-octahydro-1,6-naphthyridin-1-yl]butan-1-one
• 别名: (4aR*,8aS*)-1-butyryl-6-[4-(trifluoromethyl)benzoyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.99825
• LogD (pH = 7.4): 2.998251
• Log P: 2.998251
• 摩尔折射率: 97.1395 cm^3
• 极化性: 36.095016 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.68
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1