9-[2-(2,5-dimethylphenyl)acetyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 315020
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1c(ccc(c1)C)C)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)Cc2cc(C)ccc2C)CCC1=O
• InChI: InChI=1S/C22H32N2O3/c1-17-4-5-18(2)19(14-17)15-21(27)23-11-8-22(9-12-23)7-6-20(26)24(16-22)10-3-13-25/h4-5,14,25H,3,6-13,15-16H2,1-2H3
• InChIKey: ILEZOQCNSIVPSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2,5-dimethylphenyl)acetyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(2,5-dimethylphenyl)acetyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2,5-dimethylphenyl)acetyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5326471
• LogD (pH = 7.4): 1.5326475
• Log P: 1.5326475
• 摩尔折射率: 107.3834 cm^3
• 极化性: 41.216213 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.75
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5