(3aR,6aR)-2-cyclopropanecarbonyl-5-(2,3-dihydro-1H-inden-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 379048
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)C1Cc2c(C1)cccc2)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)C1Cc2c(C1)cccc2)C(=O)O)C1CC1
• InChI: InChI=1S/C20H24N2O3/c23-18(13-5-6-13)22-10-16-9-21(11-20(16,12-22)19(24)25)17-7-14-3-1-2-4-15(14)8-17/h1-4,13,16-17H,5-12H2,(H,24,25)/t16-,20-/m1/s1
• InChIKey: BPUUVUCUDUKFKQ-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4803407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1677384
• LogD (pH = 7.4): -1.1644558
• Log P: -1.1644595
• 摩尔折射率: 93.6755 cm^3
• 极化性: 36.294827 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 0.29
• LOG S: -3.24
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3