2-[2-(1H-imidazol-4-yl)ethyl]-9-[2-(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 585414
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: n1c(CC(=O)N2CCC3(CN(C(=O)CC3)CCc3nc[nH]c3)CC2)[nH]nc1C
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C19H27N7O2/c1-14-22-16(24-23-14)10-18(28)25-8-5-19(6-9-25)4-2-17(27)26(12-19)7-3-15-11-20-13-21-15/h11,13H,2-10,12H2,1H3,(H,20,21)(H,22,23,24)
• InChIKey: DZYIQSUYEXJEGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[2-(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[2-(5-methyl-2H-1,2,4-triazol-3-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.853623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1466067
• LogD (pH = 7.4): -0.34135887
• Log P: -0.27279148
• 摩尔折射率: 104.851 cm^3
• 极化性: 39.384018 Å^3
• 极化表面积: 110.87 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: 5
• 质子供体: 2
• Log P: -0.81
• LOG S: -2.63
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 5