9-(2-hydroxy-4-methylbenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 790088
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3nc[nH]c3)CC2)c(cc(cc1)C)O
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C22H28N4O3/c1-16-2-3-18(19(27)12-16)21(29)25-10-7-22(8-11-25)6-4-20(28)26(14-22)9-5-17-13-23-15-24-17/h2-3,12-13,15,27H,4-11,14H2,1H3,(H,23,24)
• InChIKey: GMFQXAFKAOIERT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxy-4-methylbenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-hydroxy-4-methylbenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-hydroxy-4-methylbenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.2863655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1503868
• LogD (pH = 7.4): 1.8345511
• Log P: 1.7994846
• 摩尔折射率: 110.8586 cm^3
• 极化性: 41.96541 Å^3
• 极化表面积: 89.53 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: 0.91
• LOG S: -2.29
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4