N-[2-(4-fluorophenyl)ethyl]-2-(3-hydroxy-3-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 513116
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: C1(CN(CC(=O)NCCc2ccc(F)cc2)CC1)(c1ccccc1)O
• Canonical SMILES: O=C(CN1CCC(C1)(O)c1ccccc1)NCCc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O2/c21-18-8-6-16(7-9-18)10-12-22-19(24)14-23-13-11-20(25,15-23)17-4-2-1-3-5-17/h1-9,25H,10-15H2,(H,22,24)
• InChIKey: BSBGSMXOUURTGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-(3-hydroxy-3-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2-(3-hydroxy-3-phenylpyrrolidin-1-yl)acetamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-2-(3-hydroxy-3-phenylpyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.645373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.32427076
• LogD (pH = 7.4): 1.8818411
• Log P: 2.1470642
• 摩尔折射率: 95.7367 cm^3
• 极化性: 36.92575 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.12
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6