2-[4-(3-cyano-6-methylpyridin-2-yl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid

• ChemBase编号: 640438
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)CC(=O)O)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCN(C2(C1)CCC(=O)N(CC2)CC(=O)O)C)C
• InChI: InChI=1S/C19H25N5O3/c1-14-3-4-15(11-20)18(21-14)24-10-9-22(2)19(13-24)6-5-16(25)23(8-7-19)12-17(26)27/h3-4H,5-10,12-13H2,1-2H3,(H,26,27)
• InChIKey: XFDAGOQWRWIRJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-cyano-6-methylpyridin-2-yl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid
• IUPAC传统名: [4-(3-cyano-6-methylpyridin-2-yl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid
• 别名: [4-(3-cyano-6-methylpyridin-2-yl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-9-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.482104
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4420238
• LogD (pH = 7.4): -2.5216258
• Log P: -2.4422483
• 摩尔折射率: 100.7018 cm^3
• 极化性: 38.10391 Å^3
• 极化表面积: 100.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -3.19
• 极化表面积: 100.77 Å^2
• 可自由旋转的化学键: 3