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

• ChemBase编号: 653548
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: [C@@]12([C@H](CN(c3c4c(nc(n3)C)scc4)C1)CN(C2)Cc1ccccc1)C(=O)O
• Canonical SMILES: Cc1nc(N2C[C@H]3[C@@](C2)(CN(C3)Cc2ccccc2)C(=O)O)c2c(n1)scc2
• InChI: InChI=1S/C21H22N4O2S/c1-14-22-18(17-7-8-28-19(17)23-14)25-11-16-10-24(9-15-5-3-2-4-6-15)12-21(16,13-25)20(26)27/h2-8,16H,9-13H2,1H3,(H,26,27)/t16-,21-/m0/s1
• InChIKey: BQMAEWSDBRIJNK-KKSFZXQISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-benzyl-5-{2-methylthieno[2,3-d]pyrimidin-4-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-benzyl-5-{2-methylthieno[2,3-d]pyrimidin-4-yl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-benzyl-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: 3.2931957
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5375324
• LogD (pH = 7.4): 0.73312294
• Log P: 0.72949815
• 摩尔折射率: 109.6637 cm^3
• 极化性: 41.86492 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -6.38
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4