(3aR,6aS)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 603497
• 分子式: C14H20N4O5S
• 平均质量: 356.3974
• 单一同位素质量: 356.11544076
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1C[C@]2([C@H](C(=O)N(C2)CC)C1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)S(=O)(=O)c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C14H20N4O5S/c1-4-17-6-14(13(20)21)7-18(5-10(14)12(17)19)24(22,23)11-8(2)15-16-9(11)3/h10H,4-7H2,1-3H3,(H,15,16)(H,20,21)/t10-,14+/m0/s1
• InChIKey: KBVDTJYQYZTRNS-IINYFYTJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.522298
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3807895
• LogD (pH = 7.4): -4.7610765
• Log P: -1.5648843
• 摩尔折射率: 85.5293 cm^3
• 极化性: 33.01594 Å^3
• 极化表面积: 123.67 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: 1.17
• LOG S: -2.8
• 极化表面积: 123.67 Å^2
• 可自由旋转的化学键: 3