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

• ChemBase编号: 693586
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)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)C1CCC1)C(=O)O)C
• InChI: InChI=1S/C19H28N4O4/c1-12(2)6-16-20-15(21-27-16)9-22-7-14-8-23(17(24)13-4-3-5-13)11-19(14,10-22)18(25)26/h12-14H,3-11H2,1-2H3,(H,25,26)/t14-,19-/m0/s1
• InChIKey: JGQTYLTVABXBJV-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclobutanecarbonyl-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-cyclobutanecarbonyl-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-(cyclobutylcarbonyl)-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: 3.3492742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.98713106
• LogD (pH = 7.4): -1.5687206
• Log P: -0.977637
• 摩尔折射率: 98.8857 cm^3
• 极化性: 37.817333 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.49
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6