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

• ChemBase编号: 598360
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: [C@@]12([C@H](N(CC(=O)O)CCC2)CCN(C1)CCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)CN1CCC[C@]2([C@H]1CCN(C2)CCc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c22-17(23)13-21-10-4-9-19(18(24)25)14-20(12-8-16(19)21)11-7-15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2,(H,22,23)(H,24,25)/t16-,19+/m1/s1
• InChIKey: HOEZVNYVKGPLLM-APWZRJJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5389106
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6107693
• LogD (pH = 7.4): -3.6540856
• Log P: -3.6113276
• 摩尔折射率: 94.2373 cm^3
• 极化性: 36.82446 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.83
• LOG S: -6.21
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6