(3aR,6aS)-1-oxo-5-(4-phenylbenzoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 642825
• 分子式: C20H18N2O4
• 平均质量: 350.36792
• 单一同位素质量: 350.12665707
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1ccc(cc1)c1ccccc1)C(=O)NC2)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)C(=O)c1ccc(cc1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H18N2O4/c23-17-16-10-22(12-20(16,11-21-17)19(25)26)18(24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,21,23)(H,25,26)/t16-,20+/m0/s1
• InChIKey: AHVYDHDVJHQWGG-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-1-oxo-5-(4-phenylbenzoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-1-oxo-5-(4-phenylbenzoyl)-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-(biphenyl-4-ylcarbonyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9915872
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22544663
• LogD (pH = 7.4): -1.8717597
• Log P: 1.2921187
• 摩尔折射率: 94.5121 cm^3
• 极化性: 37.256657 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 0.4
• LOG S: -2.1
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3