(3aS,6aS)-2-(ethanesulfonyl)-5-(5-methylthiophene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 432298
• 分子式: C15H20N2O5S2
• 平均质量: 372.4597
• 单一同位素质量: 372.08136375
• SMILES: [C@]12([C@@H](CN(C(=O)c3sc(cc3)C)C1)CN(S(=O)(=O)CC)C2)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccc(s1)C)C(=O)O
• InChI: InChI=1S/C15H20N2O5S2/c1-3-24(21,22)17-7-11-6-16(8-15(11,9-17)14(19)20)13(18)12-5-4-10(2)23-12/h4-5,11H,3,6-9H2,1-2H3,(H,19,20)/t11-,15-/m0/s1
• InChIKey: SRYRNAVIFFJWHN-NHYWBVRUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(ethanesulfonyl)-5-(5-methylthiophene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(ethanesulfonyl)-5-(5-methylthiophene-2-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(ethylsulfonyl)-5-[(5-methyl-2-thienyl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.19451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0061055
• LogD (pH = 7.4): -2.719407
• Log P: 0.31777787
• 摩尔折射率: 89.2902 cm^3
• 极化性: 34.744076 Å^3
• 极化表面积: 94.99 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: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.88
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 3