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

• ChemBase编号: 413928
• 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)CC(O)C)CC2)c(c(ccc1)C)O
• Canonical SMILES: CC(CN1CC2(CCN(CC2)C(=O)c2cccc(c2O)C)CCC1=O)O
• InChI: InChI=1S/C20H28N2O4/c1-14-4-3-5-16(18(14)25)19(26)21-10-8-20(9-11-21)7-6-17(24)22(13-20)12-15(2)23/h3-5,15,23,25H,6-13H2,1-2H3
• InChIKey: JJTSHJMJVVOUER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.551817
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7417276
• LogD (pH = 7.4): 1.7127312
• Log P: 1.7421106
• 摩尔折射率: 99.8251 cm^3
• 极化性: 38.02654 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: 0.82
• LOG S: -1.95
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3