8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 725060
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(c(n(nc1)C)C)CN1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCCN(C2)Cc1cnn(c1C)C
• InChI: InChI=1S/C20H30N6O/c1-16-17(10-23-24(16)2)12-25-8-3-6-20(13-25)7-4-19(27)26(14-20)9-5-18-11-21-15-22-18/h10-11,15H,3-9,12-14H2,1-2H3,(H,21,22)
• InChIKey: LXJWGLNGHNWSDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,5-dimethyl-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-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(1,5-dimethyl-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: 13.101829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1472502
• LogD (pH = 7.4): -0.6568888
• Log P: 0.5070025
• 摩尔折射率: 117.4065 cm^3
• 极化性: 40.444733 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.47
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5