(3aR,6aR)-2-methanesulfonyl-5-{2-methylthieno[2,3-d]pyrimidin-4-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 587986
• 分子式: C15H18N4O4S2
• 平均质量: 382.45782
• 单一同位素质量: 382.07694708
• SMILES: [C@@]12([C@H](CN(c3c4c(nc(n3)C)scc4)C1)CN(S(=O)(=O)C)C2)C(=O)O
• Canonical SMILES: Cc1nc(N2C[C@H]3[C@@](C2)(CN(C3)S(=O)(=O)C)C(=O)O)c2c(n1)scc2
• InChI: InChI=1S/C15H18N4O4S2/c1-9-16-12(11-3-4-24-13(11)17-9)18-5-10-6-19(25(2,22)23)8-15(10,7-18)14(20)21/h3-4,10H,5-8H2,1-2H3,(H,20,21)/t10-,15-/m1/s1
• InChIKey: JWXZLUDZNHDINX-MEBBXXQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7238736
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.70884323
• LogD (pH = 7.4): -2.2159002
• Log P: -0.4975456
• 摩尔折射率: 92.9233 cm^3
• 极化性: 36.21649 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: 0.63
• LOG S: -2.13
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 2