[(2S,4R,5R)-4-{[(5-ethylpyrimidin-2-yl)amino]methyl}-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol

• ChemBase编号: 344762
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNc1ncc(cn1)CC)c1c(F)cccc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNc1ncc(cn1)CC
• InChI: InChI=1S/C19H25FN4O/c1-3-13-9-21-19(22-10-13)23-11-14-8-15(12-25)24(2)18(14)16-6-4-5-7-17(16)20/h4-7,9-10,14-15,18,25H,3,8,11-12H2,1-2H3,(H,21,22,23)/t14-,15+,18-/m1/s1
• InChIKey: CVUDOMXWIDESCY-RVKKMQEKSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R,5R)-4-{[(5-ethylpyrimidin-2-yl)amino]methyl}-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-4-{[(5-ethylpyrimidin-2-yl)amino]methyl}-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol
• 别名: [(2S*,4R*,5R*)-4-{[(5-ethylpyrimidin-2-yl)amino]methyl}-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.085237
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.09690164
• LogD (pH = 7.4): 1.8593067
• Log P: 2.5402918
• 摩尔折射率: 98.5353 cm^3
• 极化性: 36.84081 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.98
• LOG S: -3.25
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6