(3R,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 559172
• 分子式: C11H17FN4O
• 平均质量: 240.2772832
• 单一同位素质量: 240.1386394
• SMILES: n1c(N2C[C@@]([C@@H](C2)C)(O)C)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C11H17FN4O/c1-7-5-16(6-11(7,2)17)10-14-4-8(12)9(13-3)15-10/h4,7,17H,5-6H2,1-3H3,(H,13,14,15)/t7-,11+/m1/s1
• InChIKey: HJJFNKGBWKCKFX-HQJQHLMTSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.368793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.91243035
• LogD (pH = 7.4): 1.0621831
• Log P: 1.064503
• 摩尔折射率: 65.7341 cm^3
• 极化性: 23.343729 Å^3
• 极化表面积: 61.28 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: 2.24
• LOG S: -2.87
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 2