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

• ChemBase编号: 477931
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: [C@]12(CN(C(=O)C(=O)c3ccccc3)CC[C@H]1NCCC2)C(=O)O
• Canonical SMILES: O=C(C(=O)c1ccccc1)N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C17H20N2O4/c20-14(12-5-2-1-3-6-12)15(21)19-10-7-13-17(11-19,16(22)23)8-4-9-18-13/h1-3,5-6,13,18H,4,7-11H2,(H,22,23)/t13-,17+/m1/s1
• InChIKey: DHVFLNYTBJMEHW-DYVFJYSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1211147
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5639015
• LogD (pH = 7.4): -1.5630363
• Log P: -1.5626876
• 摩尔折射率: 83.3736 cm^3
• 极化性: 32.456955 Å^3
• 极化表面积: 86.71 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: 0.72
• LOG S: -2.12
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3