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

• ChemBase编号: 408431
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nn(cc1)C)C(=O)N1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C19H26N6O2/c1-23-9-5-16(22-23)18(27)25-8-2-6-19(13-25)7-3-17(26)24(12-19)10-4-15-11-20-14-21-15/h5,9,11,14H,2-4,6-8,10,12-13H2,1H3,(H,20,21)
• InChIKey: VWSILBWMZXCAIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(1-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(1-methylpyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-2,8-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): -0.7391349
• LogD (pH = 7.4): -0.0021187286
• Log P: 0.04988715
• 摩尔折射率: 112.2139 cm^3
• 极化性: 38.201847 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: -1.67
• LOG S: -1.78
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4