(2S,4R)-4-amino-N-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 335724
• 分子式: C13H16F3N3O2
• 平均质量: 303.2802496
• 单一同位素质量: 303.11946143
• SMILES: C(Oc1c(CNC(=O)[C@H]2NC[C@@H](C2)N)cccc1)(F)(F)F
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C13H16F3N3O2/c14-13(15,16)21-11-4-2-1-3-8(11)6-19-12(20)10-5-9(17)7-18-10/h1-4,9-10,18H,5-7,17H2,(H,19,20)/t9-,10+/m1/s1
• InChIKey: SFIUVOPURYUJFA-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-[2-(trifluoromethoxy)benzyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.439078
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.200613
• LogD (pH = 7.4): -1.0698812
• Log P: 1.2205974
• 摩尔折射率: 65.4415 cm^3
• 极化性: 26.774445 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.55
• LOG S: -1.88
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4