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

• ChemBase编号: 836436
• 分子式: C13H16Cl2FN3O
• 平均质量: 320.1900432
• 单一同位素质量: 319.06544573
• SMILES: C(=O)(NCc1c(cc(cc1)Cl)Cl)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)NCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H16Cl2FN3O/c14-9-2-1-8(12(15)3-9)5-18-13(20)19-7-11-4-10(16)6-17-11/h1-3,10-11,17H,4-7H2,(H2,18,19,20)/t10-,11-/m0/s1
• InChIKey: KLQALBXJCWVNMU-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.983513
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -1.1420218
• LogD (pH = 7.4): 0.37854508
• Log P: 1.860636
• 摩尔折射率: 76.7196 cm^3
• 极化性: 29.916967 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: 1.85
• LOG S: -3.12
• 极化表面积: 53.16 Å^2
• 可自由旋转的化学键: 4