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

• ChemBase编号: 349143
• 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)C1CCC1)CN(C2)Cc1nnc(o1)CC)C(=O)O
• Canonical SMILES: CCc1nnc(o1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C17H24N4O4/c1-2-13-18-19-14(25-13)8-20-6-12-7-21(15(22)11-4-3-5-11)10-17(12,9-20)16(23)24/h11-12H,2-10H2,1H3,(H,23,24)/t12-,17-/m0/s1
• InChIKey: NDFHCNOBZIXFIR-SJCJKPOMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3501449
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1727977
• LogD (pH = 7.4): -3.376758
• Log P: -3.1758137
• 摩尔折射率: 89.8619 cm^3
• 极化性: 34.162968 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: 0.93
• LOG S: -2.54
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5