(3S,4S)-3-hydroxy-4-[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 472193
• 分子式: C15H20N4O3S2
• 平均质量: 368.4743
• 单一同位素质量: 368.09768252
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)NC1CCN(c2c3sccc3ncn2)CC1
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1NC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C15H20N4O3S2/c20-13-8-24(21,22)7-12(13)18-10-1-4-19(5-2-10)15-14-11(3-6-23-14)16-9-17-15/h3,6,9-10,12-13,18,20H,1-2,4-5,7-8H2/t12-,13-/m1/s1
• InChIKey: MUYFQNXCAKMMQC-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-hydroxy-4-[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-[(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)amino]tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.720356
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8806083
• LogD (pH = 7.4): -1.1480638
• Log P: -0.2523409
• 摩尔折射率: 91.8234 cm^3
• 极化性: 37.33442 Å^3
• 极化表面积: 95.42 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: 2
• Log P: 0.3
• LOG S: -1.14
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 3