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

• ChemBase编号: 585252
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: N1(C(=O)C)C[C@H](NC(=O)Cc2cc(c(cc2)F)C)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cc1ccc(c(c1)C)F)C(=O)C
• InChI: InChI=1S/C18H25FN2O2/c1-4-5-15-10-21(13(3)22)11-17(15)20-18(23)9-14-6-7-16(19)12(2)8-14/h6-8,15,17H,4-5,9-11H2,1-3H3,(H,20,23)/t15-,17-/m0/s1
• InChIKey: MEVYUPLAPJJCRR-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.22
• LOG S: -3.43
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2

JChem

• LogD (pH = 5.5): 2.2460525
• LogD (pH = 7.4): 2.2460525
• Log P: 2.2460525
• 摩尔折射率: 87.8174 cm^3
• 极化性: 33.709404 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.007596
• 质子受体: 2
• 质子供体: 1