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

• ChemBase编号: 660444
• 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(C2)Cc1cnc(nc1)C)C(=O)O
• Canonical SMILES: Cc1ncc(cn1)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C14H20N4O4S/c1-10-15-3-11(4-16-10)5-17-6-12-7-18(23(2,21)22)9-14(12,8-17)13(19)20/h3-4,12H,5-9H2,1-2H3,(H,19,20)/t12-,14-/m1/s1
• InChIKey: CACVVOSSCLDOTO-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5055885
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.1521697
• LogD (pH = 7.4): -4.260875
• Log P: -4.1517644
• 摩尔折射率: 83.4312 cm^3
• 极化性: 32.894146 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: 7
• 质子供体: 1
• Log P: -1.83
• LOG S: -3.5
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 3