(4aS,8aR)-6-(2,4-difluoro-3-methoxybenzoyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 829042
• 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)c3c(c(c(cc3)F)OC)F)CC[C@H]1NCCC2)C(=O)O
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C17H20F2N2O4/c1-25-14-11(18)4-3-10(13(14)19)15(22)21-8-5-12-17(9-21,16(23)24)6-2-7-20-12/h3-4,12,20H,2,5-9H2,1H3,(H,23,24)/t12-,17+/m1/s1
• InChIKey: NUVILHOGMKDGCJ-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2,4-difluoro-3-methoxybenzoyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-(2,4-difluoro-3-methoxybenzoyl)-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-(2,4-difluoro-3-methoxybenzoyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8586793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2951679
• LogD (pH = 7.4): -1.2948477
• Log P: -1.2945635
• 摩尔折射率: 85.3281 cm^3
• 极化性: 32.388527 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.76
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3