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

• ChemBase编号: 485912
• 分子式: C17H19F3N2O2
• 平均质量: 340.3401696
• 单一同位素质量: 340.13986252
• SMILES: N1(C(=O)c2c(C(F)(F)F)cccc2)C[C@@H]([C@H](C1)NC(=O)C)C1CC1
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O2/c1-10(23)21-15-9-22(8-13(15)11-6-7-11)16(24)12-4-2-3-5-14(12)17(18,19)20/h2-5,11,13,15H,6-9H2,1H3,(H,21,23)/t13-,15+/m1/s1
• InChIKey: UDPXEMLRKMAHBX-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(trifluoromethyl)benzoyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.853918
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8663366
• LogD (pH = 7.4): 1.8663367
• Log P: 1.8663368
• 摩尔折射率: 82.6275 cm^3
• 极化性: 30.646067 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: 1.1
• LOG S: -2.62
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4