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

• ChemBase编号: 671950
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(C)cccc3)C1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C(=O)c1ccccc1C)C1CCOCC1
• InChI: InChI=1S/C20H26N2O4/c1-14-4-2-3-5-17(14)18(23)22-11-15-10-21(16-6-8-26-9-7-16)12-20(15,13-22)19(24)25/h2-5,15-16H,6-13H2,1H3,(H,24,25)/t15-,20-/m1/s1
• InChIKey: ZHFAHISEJVYHLQ-FOIQADDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3036354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7304188
• LogD (pH = 7.4): -1.7282332
• Log P: -1.7282332
• 摩尔折射率: 98.1161 cm^3
• 极化性: 37.59407 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: 2.62
• LOG S: -4.05
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3