1-(5-chloro-2-methoxyphenyl)-3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea

• ChemBase编号: 633926
• 分子式: C13H17ClFN3O2
• 平均质量: 301.7443832
• 单一同位素质量: 301.0993327
• SMILES: C(=O)(Nc1cc(ccc1OC)Cl)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: COc1ccc(cc1NC(=O)NC[C@@H]1C[C@@H](CN1)F)Cl
• InChI: InChI=1S/C13H17ClFN3O2/c1-20-12-3-2-8(14)4-11(12)18-13(19)17-7-10-5-9(15)6-16-10/h2-4,9-10,16H,5-7H2,1H3,(H2,17,18,19)/t9-,10-/m0/s1
• InChIKey: DZBMINILNJTPJO-UWVGGRQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.813321
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.6106337
• LogD (pH = 7.4): -0.09006992
• Log P: 1.3920155
• 摩尔折射率: 75.3238 cm^3
• 极化性: 28.688986 Å^3
• 极化表面积: 62.39 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: 2.04
• LOG S: -3.14
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4