2-(3-hydroxypropyl)-9-(2,4,6-trimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 530441
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C(=O)(c1c(cc(cc1C)C)C)N1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)c2c(C)cc(cc2C)C)CCC1=O
• InChI: InChI=1S/C22H32N2O3/c1-16-13-17(2)20(18(3)14-16)21(27)23-10-7-22(8-11-23)6-5-19(26)24(15-22)9-4-12-25/h13-14,25H,4-12,15H2,1-3H3
• InChIKey: XUBUUFJZKVKJMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-(2,4,6-trimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-(2,4,6-trimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-(mesitylcarbonyl)-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): 2.065903
• LogD (pH = 7.4): 2.0659034
• Log P: 2.0659034
• 摩尔折射率: 108.3732 cm^3
• 极化性: 40.926777 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.28
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4