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

• ChemBase编号: 324176
• 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)Cc1nonc1C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1nonc1C
• InChI: InChI=1S/C12H18N4O5S/c1-8-10(14-21-13-8)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-/m1/s1
• InChIKey: BZRSJCMNJJNZCY-BXKDBHETSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0407286
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.971426
• LogD (pH = 7.4): -5.3359103
• Log P: -4.9678106
• 摩尔折射率: 76.5824 cm^3
• 极化性: 29.93777 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: -0.82
• LOG S: -4.29
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 3