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

• ChemBase编号: 657459
• 分子式: C13H18N4O5S
• 平均质量: 342.37082
• 单一同位素质量: 342.0997907
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1C[C@]2([C@@H](C1)C(=O)NC2)C(=O)O
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)N1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C13H18N4O5S/c1-3-17-8(2)10(4-15-17)23(21,22)16-5-9-11(18)14-6-13(9,7-16)12(19)20/h4,9H,3,5-7H2,1-2H3,(H,14,18)(H,19,20)/t9-,13+/m0/s1
• InChIKey: MFNLWBDJNKDFQA-TVQRCGJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2715828
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8277838
• LogD (pH = 7.4): -5.047982
• Log P: -1.6154869
• 摩尔折射率: 91.2571 cm^3
• 极化性: 31.199553 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: -0.49
• LOG S: -2.59
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 3