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

• ChemBase编号: 389056
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: [C@]12([C@H](CN(C2)C(=O)C2CCCC2)CN(C(=O)c2cc(cc(c2)C)C)C1)C(=O)O
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C22H28N2O4/c1-14-7-15(2)9-17(8-14)20(26)24-11-18-10-23(12-22(18,13-24)21(27)28)19(25)16-5-3-4-6-16/h7-9,16,18H,3-6,10-13H2,1-2H3,(H,27,28)/t18-,22-/m1/s1
• InChIKey: TTYWGKYBRYENSK-XMSQKQJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2754874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2032294
• LogD (pH = 7.4): -0.52994525
• Log P: 2.450776
• 摩尔折射率: 105.5542 cm^3
• 极化性: 40.19481 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: 2.13
• LOG S: -3.82
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3