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

• ChemBase编号: 603092
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1ccc(cc1)C)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O
• InChI: InChI=1S/C20H26N2O3/c1-14-5-7-16(8-6-14)18(23)22-11-17-10-21(9-15-3-2-4-15)12-20(17,13-22)19(24)25/h5-8,15,17H,2-4,9-13H2,1H3,(H,24,25)/t17-,20-/m1/s1
• InChIKey: BVCINBQHRGIFJA-YLJYHZDGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.2550418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4661512
• LogD (pH = 7.4): -0.46456072
• Log P: -0.46433854
• 摩尔折射率: 96.1836 cm^3
• 极化性: 36.881275 Å^3
• 极化表面积: 60.85 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.6
• 极化表面积: 60.85 Å^2