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

• ChemBase编号: 579769
• 分子式: C14H20N4O4S
• 平均质量: 340.398
• 单一同位素质量: 340.12052614
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C)CN(C2)Cc1nc(no1)CSC)C(=O)O
• Canonical SMILES: CSCc1noc(n1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C14H20N4O4S/c1-9(19)18-4-10-3-17(7-14(10,8-18)13(20)21)5-12-15-11(6-23-2)16-22-12/h10H,3-8H2,1-2H3,(H,20,21)/t10-,14-/m0/s1
• InChIKey: ADCITIXRJMRILE-HZMBPMFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2217114
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1899154
• LogD (pH = 7.4): -3.4994516
• Log P: -3.189076
• 摩尔折射率: 85.5892 cm^3
• 极化性: 32.53702 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: 0.11
• LOG S: -3.09
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5