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

• ChemBase编号: 503588
• 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(S(=O)(=O)C)C1)CN(c1ncc(cn1)CC)C2)C(=O)O
• Canonical SMILES: CCc1cnc(nc1)N1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C14H20N4O4S/c1-3-10-4-15-13(16-5-10)17-6-11-7-18(23(2,21)22)9-14(11,8-17)12(19)20/h4-5,11H,3,6-9H2,1-2H3,(H,19,20)/t11-,14-/m1/s1
• InChIKey: FYIQQZFBHOEXAV-BXUZGUMPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6675286
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2701774
• LogD (pH = 7.4): -3.6167946
• Log P: -0.6859435
• 摩尔折射率: 84.2809 cm^3
• 极化性: 32.533092 Å^3
• 极化表面积: 103.7 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: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.33
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 3