1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea

• ChemBase编号: 468907
• 分子式: C13H14F5N3O
• 平均质量: 323.261776
• 单一同位素质量: 323.10570318
• SMILES: C(c1cc(NC(=O)NC[C@H]2NC[C@H](C2)F)cc(c1)F)(F)(F)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)Nc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C13H14F5N3O/c14-8-1-7(13(16,17)18)2-10(3-8)21-12(22)20-6-11-4-9(15)5-19-11/h1-3,9,11,19H,4-6H2,(H2,20,21,22)/t9-,11-/m0/s1
• InChIKey: ARYPWKQYUZWVGI-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea
• IUPAC传统名: 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-N'-[3-fluoro-5-(trifluoromethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.811544
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -1.0364637
• LogD (pH = 7.4): 0.48410544
• Log P: 1.9661924
• 摩尔折射率: 70.2459 cm^3
• 极化性: 25.385271 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: 2.67
• LOG S: -3.84
• 极化表面积: 53.16 Å^2
• 可自由旋转的化学键: 4