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

• ChemBase编号: 832449
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: N1(C(=O)CCC2(C1)CCN(CCc1cn(nc1)C)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)CCc1cnn(c1)C
• InChI: InChI=1S/C20H30N6O/c1-24-14-17(12-23-24)3-8-25-10-6-20(7-11-25)5-2-19(27)26(15-20)9-4-18-13-21-16-22-18/h12-14,16H,2-11,15H2,1H3,(H,21,22)
• InChIKey: OGDFJIPXDKAOHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5125666
• LogD (pH = 7.4): -1.1504257
• Log P: 0.4401949
• 摩尔折射率: 117.1658 cm^3
• 极化性: 40.448727 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: 0.23
• LOG S: -3.41
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6