(2S,4S)-4-amino-N-methyl-1-{2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetyl}pyrrolidine-2-carboxamide

• ChemBase编号: 689882
• 分子式: C14H17F3N4O3
• 平均质量: 346.3049896
• 单一同位素质量: 346.12527508
• SMILES: N1(C(=O)Cn2cc(C(F)(F)F)ccc2=O)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cn1cc(ccc1=O)C(F)(F)F)N
• InChI: InChI=1S/C14H17F3N4O3/c1-19-13(24)10-4-9(18)6-21(10)12(23)7-20-5-8(14(15,16)17)2-3-11(20)22/h2-3,5,9-10H,4,6-7,18H2,1H3,(H,19,24)/t9-,10-/m0/s1
• InChIKey: CZLLNNOHKOVSEI-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-{2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-{2-[2-oxo-5-(trifluoromethyl)pyridin-1-yl]acetyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-methyl-1-{[2-oxo-5-(trifluoromethyl)pyridin-1(2H)-yl]acetyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.914508
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.715097
• LogD (pH = 7.4): -3.5132878
• Log P: -1.7753898
• 摩尔折射率: 78.9219 cm^3
• 极化性: 29.26083 Å^3
• 极化表面积: 95.74 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: 4
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.36
• 极化表面积: 97.43 Å^2
• 可自由旋转的化学键: 3