(3S,4S)-3-hydroxy-4-[methyl({[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 648667
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(Cc1cnc(nc1)N1CCCC1)C
• Canonical SMILES: CN([C@@H]1CS(=O)(=O)C[C@H]1O)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C14H22N4O3S/c1-17(12-9-22(20,21)10-13(12)19)8-11-6-15-14(16-7-11)18-4-2-3-5-18/h6-7,12-13,19H,2-5,8-10H2,1H3/t12-,13-/m1/s1
• InChIKey: XPTTVGQAMYLOBI-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-[methyl({[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-hydroxy-4-[methyl({[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-{methyl[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]amino}tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.713315
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0746728
• LogD (pH = 7.4): -0.73312515
• Log P: -0.7264515
• 摩尔折射率: 84.4151 cm^3
• 极化性: 33.013374 Å^3
• 极化表面积: 86.63 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: 6
• 质子供体: 1
• Log P: -0.31
• LOG S: -0.31
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4