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

• ChemBase编号: 762782
• 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)CN1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)Cc1cnn(c1C)C
• InChI: InChI=1S/C20H30N6O/c1-16-17(11-23-24(16)2)13-25-9-6-20(7-10-25)5-3-19(27)26(14-20)8-4-18-12-21-15-22-18/h11-12,15H,3-10,13-14H2,1-2H3,(H,21,22)
• InChIKey: KRHIYKVRCREXBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3932016
• LogD (pH = 7.4): -0.925363
• Log P: 0.35109502
• 摩尔折射率: 117.5605 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: 0.17
• LOG S: -3.36
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5