(4aS,8aR)-6-[2-(2-chlorophenoxy)acetyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 611554
• 分子式: C17H21ClN2O4
• 平均质量: 352.81264
• 单一同位素质量: 352.11898484
• SMILES: [C@]12(CN(C(=O)COc3c(Cl)cccc3)CC[C@H]1NCCC2)C(=O)O
• Canonical SMILES: O=C(N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O)COc1ccccc1Cl
• InChI: InChI=1S/C17H21ClN2O4/c18-12-4-1-2-5-13(12)24-10-15(21)20-9-6-14-17(11-20,16(22)23)7-3-8-19-14/h1-2,4-5,14,19H,3,6-11H2,(H,22,23)/t14-,17+/m1/s1
• InChIKey: CNDILGZWAJHECO-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0836403
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1566718
• LogD (pH = 7.4): -1.1558017
• Log P: -1.1555282
• 摩尔折射率: 88.5285 cm^3
• 极化性: 35.01157 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: 1.97
• LOG S: -3.46
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4