(3aS,6aS)-2-acetyl-5-[(2,5-dimethylthiophen-3-yl)sulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 556893
• 分子式: C15H20N2O5S2
• 平均质量: 372.4597
• 单一同位素质量: 372.08136375
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1C[C@@]2([C@H](C1)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)c1cc(sc1C)C)C(=O)O
• InChI: InChI=1S/C15H20N2O5S2/c1-9-4-13(10(2)23-9)24(21,22)17-6-12-5-16(11(3)18)7-15(12,8-17)14(19)20/h4,12H,5-8H2,1-3H3,(H,19,20)/t12-,15-/m0/s1
• InChIKey: OGYQDEUDLSXRNU-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-acetyl-5-[(2,5-dimethylthiophen-3-yl)sulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-acetyl-5-(2,5-dimethylthiophen-3-ylsulfonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-acetyl-5-[(2,5-dimethyl-3-thienyl)sulfonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.106921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8245878
• LogD (pH = 7.4): -2.5120234
• Log P: 0.58255374
• 摩尔折射率: 89.1685 cm^3
• 极化性: 34.842278 Å^3
• 极化表面积: 94.99 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.28
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 2