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

• ChemBase编号: 828694
• 分子式: C22H34N6O
• 平均质量: 398.54496
• 单一同位素质量: 398.27940974
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC2(CC1)CCC(=O)N(C2)CCc1nc[nH]c1)C
• InChI: InChI=1S/C22H34N6O/c1-4-28-18(3)20(17(2)25-28)14-26-11-8-22(9-12-26)7-5-21(29)27(15-22)10-6-19-13-23-16-24-19/h13,16H,4-12,14-15H2,1-3H3,(H,23,24)
• InChIKey: RMINNFOVJOORTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1-ethyl-3,5-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-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-ethyl-3,5-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: 13.101837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0010054
• LogD (pH = 7.4): -0.5696874
• Log P: 0.83927315
• 摩尔折射率: 126.9006 cm^3
• 极化性: 44.044792 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: 1.17
• LOG S: -3.1
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6