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

• ChemBase编号: 538807
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1ccc(cc1)C(C)C)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C(=O)c1ccc(cc1)C(C)C)CC1CCC1
• InChI: InChI=1S/C22H30N2O3/c1-15(2)17-6-8-18(9-7-17)20(25)24-12-19-11-23(10-16-4-3-5-16)13-22(19,14-24)21(26)27/h6-9,15-16,19H,3-5,10-14H2,1-2H3,(H,26,27)/t19-,22-/m1/s1
• InChIKey: SAGSWMHJCLZYID-DENIHFKCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2427528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2654913
• LogD (pH = 7.4): 0.26702392
• Log P: 0.26724824
• 摩尔折射率: 105.3332 cm^3
• 极化性: 40.55791 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.56
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5