8-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 583322
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(c(nn(c1)CC)C)CN1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1)C
• InChI: InChI=1S/C21H32N6O/c1-3-27-13-18(17(2)24-27)12-25-9-4-7-21(14-25)8-5-20(28)26(15-21)10-6-19-11-22-16-23-19/h11,13,16H,3-10,12,14-15H2,1-2H3,(H,22,23)
• InChIKey: MHRXQUBEYIPVLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7887526
• LogD (pH = 7.4): -0.28705928
• Log P: 0.7956193
• 摩尔折射率: 121.5969 cm^3
• 极化性: 42.28287 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.71
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6