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

• ChemBase编号: 408127
• 分子式: C25H25F3N2O4
• 平均质量: 474.4722096
• 单一同位素质量: 474.17664195
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)[C@@H]2[C@@H](CN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccc(cc1)C(F)(F)F)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H25F3N2O4/c26-25(27,28)19-6-4-17(5-7-19)24(32)29-11-9-20-18(14-29)2-1-10-30(20)23(31)13-16-3-8-21-22(12-16)34-15-33-21/h3-8,12,18,20H,1-2,9-11,13-15H2/t18-,20+/m1/s1
• InChIKey: BMRSPUALWYJOLY-QUCCMNQESA-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]-2-(2H-1,3-benzodioxol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-octahydro-1,6-naphthyridin-1-yl]-2-(2H-1,3-benzodioxol-5-yl)ethanone
• 别名: (4aR*,8aS*)-1-(1,3-benzodioxol-5-ylacetyl)-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): 3.3107195
• LogD (pH = 7.4): 3.3107197
• Log P: 3.3107197
• 摩尔折射率: 118.4004 cm^3
• 极化性: 44.500736 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -5.03
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3