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

• ChemBase编号: 774667
• 分子式: C14H21FN4O
• 平均质量: 280.3411432
• 单一同位素质量: 280.16993953
• SMILES: n1c(N2C[C@@]([C@@H](C2)C)(O)C)ncc(c1N1CCCC1)F
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C14H21FN4O/c1-10-8-19(9-14(10,2)20)13-16-7-11(15)12(17-13)18-5-3-4-6-18/h7,10,20H,3-6,8-9H2,1-2H3/t10-,14+/m1/s1
• InChIKey: BHOGASQIYKNLTG-YGRLFVJLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9893765
• LogD (pH = 7.4): 2.1038744
• Log P: 2.1055663
• 摩尔折射率: 77.5099 cm^3
• 极化性: 28.112839 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 2.76
• LOG S: -3.6
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 2