2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}methyl)-4-fluorobenzonitrile

• ChemBase编号: 313207
• 分子式: C18H20FN5O2
• 平均质量: 357.3821032
• 单一同位素质量: 357.16010313
• SMILES: c1(cc(ccc1C#N)F)Cn1c(cc(=O)n(c1=O)C)N1C[C@@H](CCC1)N
• Canonical SMILES: N#Cc1ccc(cc1Cn1c(cc(=O)n(c1=O)C)N1CCC[C@H](C1)N)F
• InChI: InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1
• InChIKey: IWYJYHUNXVAVAA-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}methyl)-4-fluorobenzonitrile
• IUPAC传统名: 2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl}methyl)-4-fluorobenzonitrile
• 别名: SYR-472; Trelagliptin

登记号

• CAS号: 865759-25-7

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6868324
• LogD (pH = 7.4): -0.7264723
• Log P: 1.2983421
• 摩尔折射率: 104.4796 cm^3
• 极化性: 35.515724 Å^3
• 极化表面积: 93.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

药理学性质

• 作用靶点: DPP-4

产品相关信息

• 成盐信息: Free Base