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

• ChemBase编号: 469637
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(c(cc1)O)C)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C22H28N4O3/c1-16-12-17(2-3-19(16)27)21(29)25-10-7-22(8-11-25)6-4-20(28)26(14-22)9-5-18-13-23-15-24-18/h2-3,12-13,15,27H,4-11,14H2,1H3,(H,23,24)
• InChIKey: LIEAVYCQGLNYEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-hydroxy-3-methylbenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-hydroxy-3-methylbenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-hydroxy-3-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: 8.831283
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5009021
• LogD (pH = 7.4): 1.2223396
• Log P: 1.2901254
• 摩尔折射率: 110.8586 cm^3
• 极化性: 41.96368 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: 0.54
• LOG S: -1.97
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4