1-[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-decahydro-1,6-naphthyridin-1-yl]-3-(2H-1,3-benzodioxol-5-yl)propan-1-one

• ChemBase编号: 475777
• 分子式: C26H27F3N2O4
• 平均质量: 488.4987896
• 单一同位素质量: 488.19229201
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]2[C@@H](N(C(=O)CCc3cc4c(OCO4)cc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccc(cc1)C(F)(F)F)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H27F3N2O4/c27-26(28,29)20-7-5-18(6-8-20)25(33)30-13-11-21-19(15-30)2-1-12-31(21)24(32)10-4-17-3-9-22-23(14-17)35-16-34-22/h3,5-9,14,19,21H,1-2,4,10-13,15-16H2/t19-,21+/m1/s1
• InChIKey: NGBFGGWXSCHSKB-CTNGQTDRSA-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]-3-(2H-1,3-benzodioxol-5-yl)propan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-octahydro-1,6-naphthyridin-1-yl]-3-(2H-1,3-benzodioxol-5-yl)propan-1-one
• 别名: (4aR*,8aS*)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-[4-(trifluoromethyl)benzoyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7552876
• LogD (pH = 7.4): 3.7552884
• Log P: 3.7552884
• 摩尔折射率: 123.0014 cm^3
• 极化性: 46.323807 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -5.48
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4