(2S,4S)-4-amino-N-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 550466
• 分子式: C15H17F4N3O3
• 平均质量: 363.3073928
• 单一同位素质量: 363.1206043
• SMILES: N1(C(=O)c2c(OC(C(F)F)(F)F)cccc2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccccc1OC(C(F)F)(F)F)N
• InChI: InChI=1S/C15H17F4N3O3/c1-21-12(23)10-6-8(20)7-22(10)13(24)9-4-2-3-5-11(9)25-15(18,19)14(16)17/h2-5,8,10,14H,6-7,20H2,1H3,(H,21,23)/t8-,10-/m0/s1
• InChIKey: XBYANXYGZNZAAR-WPRPVWTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.291121
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2537072
• LogD (pH = 7.4): -1.0516398
• Log P: 0.6859325
• 摩尔折射率: 79.5837 cm^3
• 极化性: 29.895063 Å^3
• 极化表面积: 84.66 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: 2
• Log P: -0.21
• LOG S: -2.98
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4