1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]urea

• ChemBase编号: 622549
• 分子式: C14H17F4N3O2
• 平均质量: 335.2972928
• 单一同位素质量: 335.12568968
• SMILES: c1(C(F)(F)F)c(cc(NC(=O)N[C@@H]2C[C@H](N(C2)C)CO)cc1)F
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)Nc1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C14H17F4N3O2/c1-21-6-9(4-10(21)7-22)20-13(23)19-8-2-3-11(12(15)5-8)14(16,17)18/h2-3,5,9-10,22H,4,6-7H2,1H3,(H2,19,20,23)/t9-,10+/m1/s1
• InChIKey: DCRRYHOFFHEKDX-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]urea
• IUPAC传统名: 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]urea
• 别名: N-[3-fluoro-4-(trifluoromethyl)phenyl]-N'-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 12.954413
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.9984897
• LogD (pH = 7.4): 0.76441795
• Log P: 1.4581486
• 摩尔折射率: 77.2327 cm^3
• 极化性: 27.995005 Å^3
• 极化表面积: 64.6 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: 3
• 质子供体: 3
• Log P: 2.69
• LOG S: -3.94
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4