9-(3-hydroxy-4-methylbenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 507446
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCO)CC1)c1cc(c(cc1)C)O
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)c2ccc(c(c2)O)C)CCC1=O
• InChI: InChI=1S/C19H26N2O4/c1-14-2-3-15(12-16(14)23)18(25)20-8-6-19(7-9-20)5-4-17(24)21(13-19)10-11-22/h2-3,12,22-23H,4-11,13H2,1H3
• InChIKey: ROHAJRHUTTUKTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.197866
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6754488
• LogD (pH = 7.4): 0.66871524
• Log P: 0.6755356
• 摩尔折射率: 95.4063 cm^3
• 极化性: 36.189335 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: 0.12
• LOG S: -2.56
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3