(3aS,6aS)-2-cyclopentanecarbonyl-5-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 525926
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1nc(on1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1noc(n1)C1CC1)C(=O)O)C1CCCC1
• InChI: InChI=1S/C19H26N4O4/c24-17(13-3-1-2-4-13)23-8-14-7-22(10-19(14,11-23)18(25)26)9-15-20-16(27-21-15)12-5-6-12/h12-14H,1-11H2,(H,25,26)/t14-,19-/m0/s1
• InChIKey: JDTMVTMKBMFKEI-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclopentanecarbonyl-5-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclopentanecarbonyl-5-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopentylcarbonyl)-5-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3590672
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2043184
• LogD (pH = 7.4): -1.8117385
• Log P: -1.193549
• 摩尔折射率: 97.1094 cm^3
• 极化性: 37.105373 Å^3
• 极化表面积: 99.77 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: 7
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.73
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5