(4aS,8aR)-6-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 359949
• 分子式: C14H22N4O4S
• 平均质量: 342.41388
• 单一同位素质量: 342.1361762
• SMILES: c1(S(=O)(=O)N2C[C@]3(C(=O)O)[C@@H](CC2)NCCC3)nc(n(c1)C)C
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)S(=O)(=O)c1cn(c(n1)C)C
• InChI: InChI=1S/C14H22N4O4S/c1-10-16-12(8-17(10)2)23(21,22)18-7-4-11-14(9-18,13(19)20)5-3-6-15-11/h8,11,15H,3-7,9H2,1-2H3,(H,19,20)/t11-,14+/m1/s1
• InChIKey: ZUZUYPLIIOPPJT-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-(1,2-dimethylimidazol-4-ylsulfonyl)-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5025668
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.850682
• LogD (pH = 7.4): -2.8445399
• Log P: -2.8443668
• 摩尔折射率: 84.1173 cm^3
• 极化性: 33.241524 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.3
• LOG S: -3.51
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 2