N-[(3S,4R)-4-propyl-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 398510
• 分子式: C17H23F3N2O2
• 平均质量: 344.3719296
• 单一同位素质量: 344.17116265
• SMILES: N1(Cc2c(OC(F)(F)F)cccc2)C[C@@H](NC(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C17H23F3N2O2/c1-3-6-13-9-22(11-15(13)21-12(2)23)10-14-7-4-5-8-16(14)24-17(18,19)20/h4-5,7-8,13,15H,3,6,9-11H2,1-2H3,(H,21,23)/t13-,15-/m1/s1
• InChIKey: MWOYRUBGIKQPAV-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-propyl-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-propyl-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-propyl-1-[2-(trifluoromethoxy)benzyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.082521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8669965
• LogD (pH = 7.4): 3.421646
• Log P: 3.6842797
• 摩尔折射率: 81.2496 cm^3
• 极化性: 32.508648 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.4
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7