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

• ChemBase编号: 788874
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1nc(ncc1)CC)C(=O)O
• Canonical SMILES: CCc1nccc(n1)CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)CC)C(=O)O
• InChI: InChI=1S/C16H24N4O4S/c1-3-14-17-6-5-13(18-14)9-19-7-12-8-20(25(23,24)4-2)11-16(12,10-19)15(21)22/h5-6,12H,3-4,7-11H2,1-2H3,(H,21,22)/t12-,16-/m0/s1
• InChIKey: YFKDEDYMKBOFHG-LRDDRELGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.664332
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.853619
• LogD (pH = 7.4): -3.1347144
• Log P: -2.850204
• 摩尔折射率: 92.4083 cm^3
• 极化性: 36.547066 Å^3
• 极化表面积: 103.7 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: -0.02
• LOG S: -5.25
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 5