(3aR,6aR)-2-acetyl-5-(4-chlorobenzoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 632238
• 分子式: C16H17ClN2O4
• 平均质量: 336.77018
• 单一同位素质量: 336.08768471
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1ccc(cc1)Cl)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C16H17ClN2O4/c1-10(20)18-6-12-7-19(9-16(12,8-18)15(22)23)14(21)11-2-4-13(17)5-3-11/h2-5,12H,6-9H2,1H3,(H,22,23)/t12-,16-/m1/s1
• InChIKey: CASAPJUXHCYHOV-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9022486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2444946
• LogD (pH = 7.4): -2.8533895
• Log P: 0.35904437
• 摩尔折射率: 83.6754 cm^3
• 极化性: 32.00004 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.07
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2