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

• ChemBase编号: 420776
• 分子式: C14H19ClFN3O
• 平均质量: 299.7715632
• 单一同位素质量: 299.12006814
• SMILES: C(=O)(Nc1c(cc(cc1)Cl)CC)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: CCc1cc(Cl)ccc1NC(=O)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C14H19ClFN3O/c1-2-9-5-10(15)3-4-13(9)19-14(20)18-8-12-6-11(16)7-17-12/h3-5,11-12,17H,2,6-8H2,1H3,(H2,18,19,20)/t11-,12-/m0/s1
• InChIKey: QZVRNXQZLPRAIH-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.657238
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -0.49498016
• LogD (pH = 7.4): 1.0255896
• Log P: 2.5076768
• 摩尔折射率: 78.5028 cm^3
• 极化性: 29.718283 Å^3
• 极化表面积: 53.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.94
• LOG S: -3.9
• 极化表面积: 53.16 Å^2
• 可自由旋转的化学键: 4