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

• ChemBase编号: 590925
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1nonc1C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1nonc1C)C(=O)O)C1CCCC1
• InChI: InChI=1S/C17H24N4O4/c1-11-14(19-25-18-11)8-20-6-13-7-21(10-17(13,9-20)16(23)24)15(22)12-4-2-3-5-12/h12-13H,2-10H2,1H3,(H,23,24)/t13-,17-/m0/s1
• InChIKey: YBFDKHZLLGMDKE-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5074978
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8018875
• LogD (pH = 7.4): -2.9605145
• Log P: -2.8051224
• 摩尔折射率: 89.5826 cm^3
• 极化性: 34.166958 Å^3
• 极化表面积: 99.77 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: 7
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.23
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4