N-[(3S,4R)-1-[2-(4-fluoro-3-methylphenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 330944
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: N1(C(=O)Cc2cc(c(cc2)F)C)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C22H25FN2O3/c1-14-10-16(4-9-20(14)23)11-22(27)25-12-19(21(13-25)24-15(2)26)17-5-7-18(28-3)8-6-17/h4-10,19,21H,11-13H2,1-3H3,(H,24,26)/t19-,21+/m0/s1
• InChIKey: XOFADDLWOPAHKN-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(4-fluoro-3-methylphenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(4-fluoro-3-methylphenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(4-fluoro-3-methylphenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.184225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3330479
• LogD (pH = 7.4): 2.3330479
• Log P: 2.3330479
• 摩尔折射率: 105.1736 cm^3
• 极化性: 40.292126 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.95
• LOG S: -4.52
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5