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

• ChemBase编号: 530344
• 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)CCOC)CC1
• Canonical SMILES: COCCN1CC2(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(26)23-9-7-22(8-10-23)6-5-19(25)24(15-22)11-12-27-4/h13-14H,5-12,15H2,1-4H3
• InChIKey: WJGYWCOXIVKPNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-9-(2,4,6-trimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-9-(2,4,6-trimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(mesitylcarbonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6490698
• LogD (pH = 7.4): 2.6490703
• Log P: 2.6490703
• 摩尔折射率: 108.259 cm^3
• 极化性: 40.99883 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.03
• LOG S: -3.65
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4