9-(4-methyl-1H-imidazole-2-carbonyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 859915
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CCC2(CN(C(=O)CC2)CCc2ccccc2)CC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-17-15-23-20(24-17)21(28)25-13-10-22(11-14-25)9-7-19(27)26(16-22)12-8-18-5-3-2-4-6-18/h2-6,15H,7-14,16H2,1H3,(H,23,24)
• InChIKey: GMCLNBUTRXCUMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.243322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5575525
• LogD (pH = 7.4): 1.5592781
• Log P: 1.559361
• 摩尔折射率: 108.483 cm^3
• 极化性: 41.356873 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.63
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4