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

• ChemBase编号: 497183
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCCO)CC2)c(cc(cc1)C)O
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)c2ccc(cc2O)C)CCC1=O
• InChI: InChI=1S/C20H28N2O4/c1-15-3-4-16(17(24)13-15)19(26)21-10-7-20(8-11-21)6-5-18(25)22(14-20)9-2-12-23/h3-4,13,23-24H,2,5-12,14H2,1H3
• InChIKey: WRJWLNRCTDWMBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.69
• LOG S: -1.84
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 100.2717 cm^3
• 极化性: 38.025684 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.278332
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3847772
• LogD (pH = 7.4): 1.331927
• Log P: 1.3854954