(3aS,6aS)-5-cyclopentanecarbonyl-2-(cyclopropylmethyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 851542
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: [C@]12([C@H](C(=O)N(C2)CC2CC2)CN(C1)C(=O)C1CCCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2=O)CC1CC1)C(=O)O)C1CCCC1
• InChI: InChI=1S/C17H24N2O4/c20-14(12-3-1-2-4-12)19-8-13-15(21)18(7-11-5-6-11)9-17(13,10-19)16(22)23/h11-13H,1-10H2,(H,22,23)/t13-,17+/m0/s1
• InChIKey: JIQIXMKCXNGQBF-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-cyclopentanecarbonyl-2-(cyclopropylmethyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-cyclopentanecarbonyl-2-(cyclopropylmethyl)-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-5-(cyclopentylcarbonyl)-2-(cyclopropylmethyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.271915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7869825
• LogD (pH = 7.4): -2.519364
• Log P: 0.46390578
• 摩尔折射率: 82.1453 cm^3
• 极化性: 32.137356 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.81
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4