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

• ChemBase编号: 368094
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: [C@@]12([C@@H](CN(C(=O)c3sc(cc3)C)C2)CN(C1)C(=O)C1CCCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccc(s1)C)C(=O)O)C1CCCC1
• InChI: InChI=1S/C19H24N2O4S/c1-12-6-7-15(26-12)17(23)21-9-14-8-20(10-19(14,11-21)18(24)25)16(22)13-4-2-3-5-13/h6-7,13-14H,2-5,8-11H2,1H3,(H,24,25)/t14-,19-/m1/s1
• InChIKey: XYBUUFUJDAVJRM-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.56438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0004938
• LogD (pH = 7.4): -0.77354777
• Log P: 1.9826754
• 摩尔折射率: 97.418 cm^3
• 极化性: 37.170948 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.64
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3