2-[2-(1H-imidazol-4-yl)ethyl]-8-(3-methyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 489044
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCc3nc[nH]c3)CCC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C19H26N6O2/c1-14-9-16(23-22-14)18(27)25-7-2-5-19(12-25)6-3-17(26)24(11-19)8-4-15-10-20-13-21-15/h9-10,13H,2-8,11-12H2,1H3,(H,20,21)(H,22,23)
• InChIKey: ZCEIIOXKBHZPBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(3-methyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(5-methyl-2H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.84721
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1974722
• LogD (pH = 7.4): -0.461786
• Log P: -0.40826795
• 摩尔折射率: 101.8389 cm^3
• 极化性: 38.199936 Å^3
• 极化表面积: 97.98 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: 2
• Log P: -1.06
• LOG S: -2.31
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 4