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

• ChemBase编号: 724087
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C(=O)(c1c(c(ccc1)C)O)N1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2cccc(c2O)C)CCC1=O
• InChI: InChI=1S/C19H26N2O4/c1-14-4-2-5-15(17(14)24)18(25)21-9-3-7-19(13-21)8-6-16(23)20(12-19)10-11-22/h2,4-5,22,24H,3,6-13H2,1H3
• InChIKey: FGRJHYTZZMMWFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 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
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.4810598
• LogD (pH = 7.4): 1.4520366
• Log P: 1.481443
• 摩尔折射率: 95.2523 cm^3
• 极化性: 36.191395 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
• Acid pKa: 8.551404
• 质子受体: 4
• 质子供体: 2