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

• ChemBase编号: 666204
• 分子式: C12H16N4O5S
• 平均质量: 328.34424
• 单一同位素质量: 328.08414063
• SMILES: S(=O)(=O)(N1C[C@]2([C@@H](C1)C(=O)NC2)C(=O)O)c1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C12H16N4O5S/c1-2-15-4-8(3-14-15)22(20,21)16-5-9-10(17)13-6-12(9,7-16)11(18)19/h3-4,9H,2,5-7H2,1H3,(H,13,17)(H,18,19)/t9-,12+/m0/s1
• InChIKey: PWWQAPGZXLGSKJ-JOYOIKCWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1640325
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.126872
• LogD (pH = 7.4): -5.266749
• Log P: -1.8150482
• 摩尔折射率: 86.1074 cm^3
• 极化性: 29.457983 Å^3
• 极化表面积: 121.6 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: -0.95
• LOG S: -2.09
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 3