(3aR,6aR)-2-cyclopropanecarbonyl-5-[(2-ethylphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 482846
• 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)C1CC1)CN(C2)Cc1c(CC)cccc1)C(=O)O
• Canonical SMILES: CCc1ccccc1CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C20H26N2O3/c1-2-14-5-3-4-6-16(14)9-21-10-17-11-22(18(23)15-7-8-15)13-20(17,12-21)19(24)25/h3-6,15,17H,2,7-13H2,1H3,(H,24,25)/t17-,20-/m1/s1
• InChIKey: QCNARRBVGFIVQT-YLJYHZDGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5502648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59809756
• LogD (pH = 7.4): -0.5957
• Log P: -0.5948179
• 摩尔折射率: 95.5829 cm^3
• 极化性: 37.093487 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.68
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5