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

• ChemBase编号: 651785
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1cn(nc1)C)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)CCc1cnn(c1)C
• InChI: InChI=1S/C21H30N6O2/c1-25-14-17(12-24-25)2-3-19(28)26-10-7-21(8-11-26)6-4-20(29)27(15-21)9-5-18-13-22-16-23-18/h12-14,16H,2-11,15H2,1H3,(H,22,23)
• InChIKey: ZQDUMQOCZJALNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -0.85626066
• LogD (pH = 7.4): -0.119143754
• Log P: -0.06713659
• 摩尔折射率: 121.3923 cm^3
• 极化性: 42.071156 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.101818
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: -0.09
• LOG S: -3.34
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1