(3aR,6aR)-2-(4-chlorobenzoyl)-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 714158
• 分子式: C19H23ClN2O4
• 平均质量: 378.84992
• 单一同位素质量: 378.13463491
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1ccc(cc1)Cl)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H23ClN2O4/c20-15-3-1-13(2-4-15)17(23)22-10-14-9-21(16-5-7-26-8-6-16)11-19(14,12-22)18(24)25/h1-4,14,16H,5-12H2,(H,24,25)/t14-,19-/m1/s1
• InChIKey: CTWHFJSZERRCRS-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1596663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6391565
• LogD (pH = 7.4): -1.637608
• Log P: -1.6375946
• 摩尔折射率: 97.8797 cm^3
• 极化性: 37.74823 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.46
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3