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

• ChemBase编号: 562750
• 分子式: C19H21FN2O
• 平均质量: 312.3812432
• 单一同位素质量: 312.16379152
• SMILES: N1[C@@H](C[C@@H](C1)F)CNC(=O)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H21FN2O/c20-17-11-18(21-12-17)13-22-19(23)10-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17-18,21H,10-13H2,(H,22,23)/t17-,18-/m0/s1
• InChIKey: QZBIFOQFJOPICM-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.488612
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.48400635
• LogD (pH = 7.4): 1.035493
• Log P: 2.5195081
• 摩尔折射率: 88.7821 cm^3
• 极化性: 35.857357 Å^3
• 极化表面积: 41.13 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: 2
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.34
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 5