2-(3-chlorophenoxy)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide

• ChemBase编号: 360079
• 分子式: C13H16ClFN2O2
• 平均质量: 286.7297432
• 单一同位素质量: 286.08843366
• SMILES: N1[C@@H](C[C@@H](C1)F)CNC(=O)COc1cc(Cl)ccc1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)COc1cccc(c1)Cl
• InChI: InChI=1S/C13H16ClFN2O2/c14-9-2-1-3-12(4-9)19-8-13(18)17-7-11-5-10(15)6-16-11/h1-4,10-11,16H,5-8H2,(H,17,18)/t10-,11-/m0/s1
• InChIKey: BKZAREPAZPSFBS-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenoxy)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide
• IUPAC传统名: 2-(3-chlorophenoxy)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide
• 别名: 2-(3-chlorophenoxy)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.807492
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8445668
• LogD (pH = 7.4): -0.3250254
• Log P: 1.1588913
• 摩尔折射率: 69.6909 cm^3
• 极化性: 27.545355 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.77
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5