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

• ChemBase编号: 776450
• 分子式: C17H21ClN2O3S
• 平均质量: 368.87824
• 单一同位素质量: 368.09614122
• SMILES: [C@]12([C@@H](CN(C(=O)c3sc(cc3)Cl)C1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: Clc1ccc(s1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O
• InChI: InChI=1S/C17H21ClN2O3S/c18-14-5-4-13(24-14)15(21)20-8-12-7-19(6-11-2-1-3-11)9-17(12,10-20)16(22)23/h4-5,11-12H,1-3,6-10H2,(H,22,23)/t12-,17-/m1/s1
• InChIKey: LVDBHWWMJATKFQ-SJKOYZFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4564319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29777217
• LogD (pH = 7.4): -0.29508457
• Log P: -0.2948319
• 摩尔折射率: 91.997 cm^3
• 极化性: 35.821148 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.4
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4