(3S,4S)-3-({2-cyclopentyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}amino)-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase编号: 531599
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: S1(=O)(=O)C[C@@H](Nc2nc(nc3c2CNC3)C2CCCC2)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1Nc1nc(nc2c1CNC2)C1CCCC1
• InChI: InChI=1S/C15H22N4O3S/c20-13-8-23(21,22)7-12(13)18-15-10-5-16-6-11(10)17-14(19-15)9-3-1-2-4-9/h9,12-13,16,20H,1-8H2,(H,17,18,19)/t12-,13-/m1/s1
• InChIKey: GZLHUTVQLHBAQQ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-({2-cyclopentyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}amino)-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-({2-cyclopentyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}amino)-4-hydroxy-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-[(2-cyclopentyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.575681
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.787421
• LogD (pH = 7.4): -0.3220824
• Log P: -0.124161065
• 摩尔折射率: 86.9701 cm^3
• 极化性: 34.047226 Å^3
• 极化表面积: 104.21 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: 3
• Log P: -1.12
• LOG S: 0.3
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 3