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

• ChemBase编号: 391054
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1ccc(C(=O)C)cc1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C(=O)c1ccc(cc1)C(=O)C)CC1CCC1
• InChI: InChI=1S/C21H26N2O4/c1-14(24)16-5-7-17(8-6-16)19(25)23-11-18-10-22(9-15-3-2-4-15)12-21(18,13-23)20(26)27/h5-8,15,18H,2-4,9-13H2,1H3,(H,26,27)/t18-,21-/m1/s1
• InChIKey: TUECODWRJWSRDB-WIYYLYMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1036723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4213468
• LogD (pH = 7.4): -1.4203774
• Log P: -1.4201264
• 摩尔折射率: 101.5452 cm^3
• 极化性: 38.86911 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.31
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5