N-[(3S,4R)-1-[2-(2-fluorophenyl)benzoyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 671453
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)c2c(c3c(F)cccc3)cccc2)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)c1ccccc1c1ccccc1F
• InChI: InChI=1S/C22H25FN2O2/c1-14(2)19-12-25(13-21(19)24-15(3)26)22(27)18-10-5-4-8-16(18)17-9-6-7-11-20(17)23/h4-11,14,19,21H,12-13H2,1-3H3,(H,24,26)/t19-,21+/m0/s1
• InChIKey: JEPILFITLCONST-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(2-fluorophenyl)benzoyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(2-fluorophenyl)benzoyl]-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(2'-fluoro-2-biphenylyl)carbonyl]-4-isopropyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.120369
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2421412
• LogD (pH = 7.4): 3.2421415
• Log P: 3.2421415
• 摩尔折射率: 103.8086 cm^3
• 极化性: 40.813587 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.11
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4