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

• ChemBase编号: 821610
• 分子式: C14H16N4O4S2
• 平均质量: 368.43124
• 单一同位素质量: 368.06129701
• SMILES: [C@@]12([C@H](CN(c3c4sccc4ncn3)C1)CN(S(=O)(=O)C)C2)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)c1ncnc2c1scc2
• InChI: InChI=1S/C14H16N4O4S2/c1-24(21,22)18-5-9-4-17(6-14(9,7-18)13(19)20)12-11-10(2-3-23-11)15-8-16-12/h2-3,8-9H,4-7H2,1H3,(H,19,20)/t9-,14-/m1/s1
• InChIKey: QHRKWYBQKXADJO-YMTOWFKASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.4144816
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4488649
• LogD (pH = 7.4): -3.1129146
• Log P: -0.5430843
• 摩尔折射率: 87.9743 cm^3
• 极化性: 35.085007 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: 1.26
• LOG S: -2.57
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 2