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

• ChemBase编号: 364964
• 分子式: C16H18F2N2O3
• 平均质量: 324.3225264
• 单一同位素质量: 324.12854889
• SMILES: [C@]12(CN(C(=O)c3c(c(F)ccc3)F)CC[C@H]1NCCC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C16H18F2N2O3/c17-11-4-1-3-10(13(11)18)14(21)20-8-5-12-16(9-20,15(22)23)6-2-7-19-12/h1,3-4,12,19H,2,5-9H2,(H,22,23)/t12-,16+/m1/s1
• InChIKey: WNWKLMLNJQRFOL-WBMJQRKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0393264
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.137911
• LogD (pH = 7.4): -1.1371728
• Log P: -1.1368967
• 摩尔折射率: 78.8649 cm^3
• 极化性: 29.82663 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.06
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2