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

• ChemBase编号: 503866
• 分子式: C14H22N4O4S
• 平均质量: 342.41388
• 单一同位素质量: 342.1361762
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1C[C@]2(C(=O)O)[C@@H](CC1)NCCC2
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C14H22N4O4S/c1-2-17-9-11(8-16-17)23(21,22)18-7-4-12-14(10-18,13(19)20)5-3-6-15-12/h8-9,12,15H,2-7,10H2,1H3,(H,19,20)/t12-,14+/m1/s1
• InChIKey: NDIBTKLENKLYLU-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6071734
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8824892
• LogD (pH = 7.4): -2.8825283
• Log P: -2.882187
• 摩尔折射率: 95.1636 cm^3
• 极化性: 33.304634 Å^3
• 极化表面积: 104.53 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: 6
• 质子供体: 2
• Log P: 0.92
• LOG S: -4.55
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 3