2-(3-hydroxypropyl)-9-[3-(2-methylphenyl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 397293
• 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)CCc1c(C)cccc1)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)CCc2ccccc2C)CCC1=O
• InChI: InChI=1S/C22H32N2O3/c1-18-5-2-3-6-19(18)7-8-20(26)23-14-11-22(12-15-23)10-9-21(27)24(17-22)13-4-16-25/h2-3,5-6,25H,4,7-17H2,1H3
• InChIKey: PUDVACUUYFYHMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-[3-(2-methylphenyl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-[3-(2-methylphenyl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-[3-(2-methylphenyl)propanoyl]-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): 1.4637944
• LogD (pH = 7.4): 1.4637947
• Log P: 1.4637947
• 摩尔折射率: 106.9432 cm^3
• 极化性: 41.294636 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.79
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6