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

• ChemBase编号: 531592
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(C)cccc3)C1)CN(C2)C1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C(=O)c1ccccc1C)C1CCCCC1
• InChI: InChI=1S/C21H28N2O3/c1-15-7-5-6-10-18(15)19(24)23-12-16-11-22(17-8-3-2-4-9-17)13-21(16,14-23)20(25)26/h5-7,10,16-17H,2-4,8-9,11-14H2,1H3,(H,25,26)/t16-,21-/m1/s1
• InChIKey: GJDLKCXZYGDBQL-IIBYNOLFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4400136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10682007
• LogD (pH = 7.4): 0.10987603
• Log P: 0.109834366
• 摩尔折射率: 100.6548 cm^3
• 极化性: 38.72102 Å^3
• 极化表面积: 60.85 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: 2.83
• LOG S: -4.22
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3