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

• ChemBase编号: 713435
• 分子式: C13H18N4O4S
• 平均质量: 326.37142
• 单一同位素质量: 326.10487608
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)c1nc(ncc1)C)C(=O)O
• Canonical SMILES: Cc1nccc(n1)N1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C13H18N4O4S/c1-9-14-4-3-11(15-9)16-5-10-6-17(22(2,20)21)8-13(10,7-16)12(18)19/h3-4,10H,5-8H2,1-2H3,(H,18,19)/t10-,13-/m1/s1
• InChIKey: FWPZFIQRWAWVDU-ZWNOBZJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4725459
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.7383568
• LogD (pH = 7.4): -3.5675786
• Log P: -2.6987283
• 摩尔折射率: 79.6306 cm^3
• 极化性: 30.70872 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.77
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 2