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

• ChemBase编号: 695213
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CCC1
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)C(=O)c2[nH]cc(n2)C)CCC1=O
• InChI: InChI=1S/C20H26N6O2/c1-14-8-22-16(10-21-14)11-26-13-20(6-4-17(26)27)5-3-7-25(12-20)19(28)18-23-9-15(2)24-18/h8-10H,3-7,11-13H2,1-2H3,(H,23,24)
• InChIKey: IUVJRWBSNSRRMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.242489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7977174
• LogD (pH = 7.4): -0.79597867
• Log P: -0.7958956
• 摩尔折射率: 103.3295 cm^3
• 极化性: 39.52434 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.86
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3