N-[(3R,4S)-4-cyclopropyl-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase编号: 672199
• 分子式: C17H21F3N2O2
• 平均质量: 342.3560496
• 单一同位素质量: 342.15551258
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CO)C1)C1CC1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N2O2/c18-17(19,20)13-5-1-11(2-6-13)7-22-8-14(12-3-4-12)15(9-22)21-16(24)10-23/h1-2,5-6,12,14-15,23H,3-4,7-10H2,(H,21,24)/t14-,15+/m1/s1
• InChIKey: ANMRNTUYHQFKIK-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2081585
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1430666
• LogD (pH = 7.4): 0.6155824
• Log P: 1.6924931
• 摩尔折射率: 84.0006 cm^3
• 极化性: 31.73509 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.18
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6