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

• ChemBase编号: 367969
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: [C@@]12([C@H](N(CC(=O)O)CCC2)CCN(C1)Cc1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)CN1CCC[C@]2([C@H]1CCN(C2)Cc1ccncc1)C(=O)O
• InChI: InChI=1S/C17H23N3O4/c21-15(22)11-20-8-1-5-17(16(23)24)12-19(9-4-14(17)20)10-13-2-6-18-7-3-13/h2-3,6-7,14H,1,4-5,8-12H2,(H,21,22)(H,23,24)/t14-,17+/m1/s1
• InChIKey: QCXKBYDSMKDMSU-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3027725
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.119424
• LogD (pH = 7.4): -5.299612
• Log P: -5.12346
• 摩尔折射率: 87.3254 cm^3
• 极化性: 34.187664 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.87
• LOG S: -3.14
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5