(3R,4R)-1-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 511194
• 分子式: C11H18N4OS
• 平均质量: 254.35182
• 单一同位素质量: 254.12013222
• SMILES: n1c(N2C[C@@]([C@@H](C2)C)(O)C)cc(nc1SC)N
• Canonical SMILES: CSc1nc(cc(n1)N)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C11H18N4OS/c1-7-5-15(6-11(7,2)16)9-4-8(12)13-10(14-9)17-3/h4,7,16H,5-6H2,1-3H3,(H2,12,13,14)/t7-,11+/m1/s1
• InChIKey: VWYCQEMAWPBSAU-HQJQHLMTSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[6-amino-2-(methylthio)pyrimidin-4-yl]-3,4-dimethylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.371831
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12926622
• LogD (pH = 7.4): 1.468731
• Log P: 1.8427716
• 摩尔折射率: 73.0967 cm^3
• 极化性: 26.684105 Å^3
• 极化表面积: 75.27 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: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.23
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 2