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

• ChemBase编号: 618130
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C)CN(C2)Cc1nc(on1)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cc1onc(n1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C)C(=O)O)C
• InChI: InChI=1S/C16H24N4O4/c1-10(2)4-14-17-13(18-24-14)7-19-5-12-6-20(11(3)21)9-16(12,8-19)15(22)23/h10,12H,4-9H2,1-3H3,(H,22,23)/t12-,16-/m0/s1
• InChIKey: MKMIALWIAGUPLW-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-acetyl-5-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-acetyl-5-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-acetyl-5-[(5-isobutyl-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: 3.2089076
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1995993
• LogD (pH = 7.4): -2.7578623
• Log P: -2.188688
• 摩尔折射率: 86.8855 cm^3
• 极化性: 33.046734 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: 0.88
• LOG S: -2.4
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5