N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl](2H3)acetamide

• ChemBase编号: 159457
• 分子式: C18H17F6N5O2
• 平均质量: 449.3502992
• 单一同位素质量: 449.12864413
• SMILES: c1(cc(c(cc1F)C[C@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)NC(=O)C)F)F
• Canonical SMILES: CC(=O)N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCn2c(C1)nnc2C(F)(F)F
• InChI: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30)/t11-/m1/s1
• InChIKey: YGFMQPHTQKCJPI-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl](^2H₃)acetamide
• IUPAC传统名: N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl](^2H₃)acetamide
• 别名: 7-[(3R)-3-[(N-Acetyl-d3)Amino]-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazine; N-Acetyl Sitagliptin-d3

登记号

• PubChem SID: 162253592
• PubChem CID: 71312992

理论计算性质

• Acid pKa: 13.011171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0760562
• LogD (pH = 7.4): 1.0760618
• Log P: 1.0760629
• 摩尔折射率: 96.9384 cm^3
• 极化性: 34.922 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A187817

Labelled N-Acetyl Sitagliptin. N-Acetyl Sitagliptin is the N-acetylated derivative of the trizolopyrazine dipeptidyl peptidase IV inhibitor, Sitagliptin (S491000).