8-(2-hydroxy-4-methylbenzoyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 624255
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C(=O)(c1c(cc(cc1)C)O)N1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2ccc(cc2O)C)CCC1=O
• InChI: InChI=1S/C19H26N2O4/c1-14-3-4-15(16(23)11-14)18(25)21-8-2-6-19(13-21)7-5-17(24)20(12-19)9-10-22/h3-4,11,22-23H,2,5-10,12-13H2,1H3
• InChIKey: BMMAUBIVTQQLSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-hydroxy-4-methylbenzoyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-hydroxy-4-methylbenzoyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-(2-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.277918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4807243
• LogD (pH = 7.4): 1.4278266
• Log P: 1.481443
• 摩尔折射率: 95.2523 cm^3
• 极化性: 36.19054 Å^3
• 极化表面积: 81.08 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: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -1.66
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3