N-[(3S,4R)-1-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 547701
• 分子式: C17H22F4N2O
• 平均质量: 346.3629928
• 单一同位素质量: 346.16682621
• SMILES: c1(C(F)(F)F)c(ccc(c1)CN1C[C@@H](NC(=O)C)[C@@H](C1)CCC)F
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C17H22F4N2O/c1-3-4-13-9-23(10-16(13)22-11(2)24)8-12-5-6-15(18)14(7-12)17(19,20)21/h5-7,13,16H,3-4,8-10H2,1-2H3,(H,22,24)/t13-,16-/m1/s1
• InChIKey: XULNULZKPSVTOT-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[4-fluoro-3-(trifluoromethyl)benzyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.526146
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6134213
• LogD (pH = 7.4): 3.0774472
• Log P: 3.2737186
• 摩尔折射率: 84.3694 cm^3
• 极化性: 31.542578 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.15
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6