1-(3-cyano-4-methylphenyl)-3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea

• ChemBase编号: 854373
• 分子式: C14H17FN4O
• 平均质量: 276.3093832
• 单一同位素质量: 276.1386394
• SMILES: C(=O)(Nc1cc(C#N)c(cc1)C)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: N#Cc1cc(ccc1C)NC(=O)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C14H17FN4O/c1-9-2-3-12(4-10(9)6-16)19-14(20)18-8-13-5-11(15)7-17-13/h2-4,11,13,17H,5,7-8H2,1H3,(H2,18,19,20)/t11-,13-/m0/s1
• InChIKey: ROAAESZXMDMECG-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyano-4-methylphenyl)-3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea
• IUPAC传统名: 1-(3-cyano-4-methylphenyl)-3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea
• 别名: N-(3-cyano-4-methylphenyl)-N'-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.604004
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.6874973
• LogD (pH = 7.4): -0.16692755
• Log P: 1.3151596
• 摩尔折射率: 74.8186 cm^3
• 极化性: 27.826239 Å^3
• 极化表面积: 76.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.56
• LOG S: -2.81
• 极化表面积: 76.95 Å^2
• 可自由旋转的化学键: 3