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

• ChemBase编号: 395514
• 分子式: C12H18N4O5S
• 平均质量: 330.36012
• 单一同位素质量: 330.0997907
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1nc(on1)C)C(=O)O
• Canonical SMILES: Cc1onc(n1)CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C12H18N4O5S/c1-8-13-10(14-21-8)5-15-3-9-4-16(22(2,19)20)7-12(9,6-15)11(17)18/h9H,3-7H2,1-2H3,(H,17,18)/t9-,12-/m0/s1
• InChIKey: SQXQWHQPCOQQEQ-CABZTGNLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0132499
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.8289032
• LogD (pH = 7.4): -4.6373153
• Log P: -3.7874172
• 摩尔折射率: 76.71 cm^3
• 极化性: 29.934227 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.43
• LOG S: -4.62
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 3