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

• ChemBase编号: 664154
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C1)c1ncc(c2nc(no2)C)cc1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)c1ccc(cn1)c1onc(n1)C)C(=O)O
• InChI: InChI=1S/C17H19N5O4/c1-3-21-8-17(16(24)25)9-22(7-12(17)15(21)23)13-5-4-11(6-18-13)14-19-10(2)20-26-14/h4-6,12H,3,7-9H2,1-2H3,(H,24,25)/t12-,17+/m0/s1
• InChIKey: JSKPBOURBLTULH-YVEFUNNKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.275924
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.15208691
• LogD (pH = 7.4): -1.8457607
• Log P: 0.14289239
• 摩尔折射率: 103.0767 cm^3
• 极化性: 34.672684 Å^3
• 极化表面积: 112.66 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: 0.76
• LOG S: -2.46
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 4