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

• ChemBase编号: 771519
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(Cl)cccc3C)C1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: Cc1cccc(c1C(=O)N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O)Cl
• InChI: InChI=1S/C20H25ClN2O3/c1-13-4-2-7-16(21)17(13)18(24)23-10-15-9-22(8-14-5-3-6-14)11-20(15,12-23)19(25)26/h2,4,7,14-15H,3,5-6,8-12H2,1H3,(H,25,26)/t15-,20-/m1/s1
• InChIKey: YEWZAKDAMXIUEQ-FOIQADDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.322538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13757277
• LogD (pH = 7.4): 0.13946955
• Log P: 0.13970459
• 摩尔折射率: 100.9884 cm^3
• 极化性: 38.79426 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: 3.34
• LOG S: -4.8
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4