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

• ChemBase编号: 640853
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3nc[nH]c3)CC2)cn(nc1)C
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C19H26N6O2/c1-23-12-15(10-22-23)18(27)24-8-5-19(6-9-24)4-2-17(26)25(13-19)7-3-16-11-20-14-21-16/h10-12,14H,2-9,13H2,1H3,(H,20,21)
• InChIKey: GPHSIEDBKQMDNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2809051
• LogD (pH = 7.4): -0.54387665
• Log P: -0.49187064
• 摩尔折射率: 112.7399 cm^3
• 极化性: 38.197865 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.18
• LOG S: -2.2
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4