3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(1S)-1-phenylethyl]propanamide

• ChemBase编号: 392647
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1C(Cc2ccc(F)cc2)(CCC(=O)N[C@H](c2ccccc2)C)CCC1=O
• Canonical SMILES: O=C(N[C@H](c1ccccc1)C)CCC1(CCC(=O)N1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O2/c1-16(18-5-3-2-4-6-18)24-20(26)11-13-22(14-12-21(27)25-22)15-17-7-9-19(23)10-8-17/h2-10,16H,11-15H2,1H3,(H,24,26)(H,25,27)/t16-,22?/m0/s1
• InChIKey: BVDKGJAFXPRIPY-CISYCMJJSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(1S)-1-phenylethyl]propanamide
• IUPAC传统名: 3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(1S)-1-phenylethyl]propanamide
• 别名: 3-[2-(4-fluorobenzyl)-5-oxo-2-pyrrolidinyl]-N-[(1S*)-1-phenylethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.716172
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1212015
• LogD (pH = 7.4): 3.1212015
• Log P: 3.1212015
• 摩尔折射率: 102.691 cm^3
• 极化性: 39.67481 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.06
• LOG S: -3.54
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7