(3aR,6aS)-5-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 725318
• 分子式: C12H16N4O5S
• 平均质量: 328.34424
• 单一同位素质量: 328.08414063
• SMILES: S(=O)(=O)(c1c(nn(c1)C)C)N1C[C@]2([C@@H](C1)C(=O)NC2)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)S(=O)(=O)c1cn(nc1C)C)C(=O)O
• InChI: InChI=1S/C12H16N4O5S/c1-7-9(4-15(2)14-7)22(20,21)16-3-8-10(17)13-5-12(8,6-16)11(18)19/h4,8H,3,5-6H2,1-2H3,(H,13,17)(H,18,19)/t8-,12+/m0/s1
• InChIKey: CVINDSAMWXORKJ-QPUJVOFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-(1,3-dimethylpyrazol-4-ylsulfonyl)-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3186212
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.213687
• LogD (pH = 7.4): -5.4644017
• Log P: -2.1614702
• 摩尔折射率: 85.9503 cm^3
• 极化性: 29.385302 Å^3
• 极化表面积: 121.6 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: -1.02
• LOG S: -2.03
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 2