(4aS,8aR)-6-[4-(difluoromethoxy)benzoyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 618931
• 分子式: C17H20F2N2O4
• 平均质量: 354.3485064
• 单一同位素质量: 354.13911357
• SMILES: [C@]12(CN(C(=O)c3ccc(OC(F)F)cc3)CC[C@H]1NCCC2)C(=O)O
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O)F
• InChI: InChI=1S/C17H20F2N2O4/c18-16(19)25-12-4-2-11(3-5-12)14(22)21-9-6-13-17(10-21,15(23)24)7-1-8-20-13/h2-5,13,16,20H,1,6-10H2,(H,23,24)/t13-,17+/m1/s1
• InChIKey: SWWHFNBDJRCHSJ-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[4-(difluoromethoxy)benzoyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-[4-(difluoromethoxy)benzoyl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[4-(difluoromethoxy)benzoyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0065079
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.65413934
• LogD (pH = 7.4): -0.65349054
• Log P: -0.65321267
• 摩尔折射率: 84.9042 cm^3
• 极化性: 32.448967 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.06
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3