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

• ChemBase编号: 489200
• 分子式: C16H20ClN3O4
• 平均质量: 353.8007
• 单一同位素质量: 353.11423382
• SMILES: [C@@]12([C@H](N(CC(=O)O)CCC2)CCN(C1)c1ncccc1Cl)C(=O)O
• Canonical SMILES: OC(=O)CN1CCC[C@]2([C@H]1CCN(C2)c1ncccc1Cl)C(=O)O
• InChI: InChI=1S/C16H20ClN3O4/c17-11-3-1-6-18-14(11)20-8-4-12-16(10-20,15(23)24)5-2-7-19(12)9-13(21)22/h1,3,6,12H,2,4-5,7-10H2,(H,21,22)(H,23,24)/t12-,16+/m1/s1
• InChIKey: XDZQNXARISLJEX-WBMJQRKESA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -5.87
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: 2.37

JChem

• 摩尔折射率: 88.3296 cm^3
• 极化性: 33.938988 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 1.104831
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.1298184
• LogD (pH = 7.4): -4.42644
• Log P: -2.271691