9-(2,3-dimethylbenzoyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 356314
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(c1c(c(ccc1)C)C)N1CCC2(CN(C(=O)CC2)CCOC)CC1
• Canonical SMILES: COCCN1CC2(CCN(CC2)C(=O)c2cccc(c2C)C)CCC1=O
• InChI: InChI=1S/C21H30N2O3/c1-16-5-4-6-18(17(16)2)20(25)22-11-9-21(10-12-22)8-7-19(24)23(15-21)13-14-26-3/h4-6H,7-15H2,1-3H3
• InChIKey: NVWXWCDRDQOILK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,3-dimethylbenzoyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,3-dimethylbenzoyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,3-dimethylbenzoyl)-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): 2.1356485
• LogD (pH = 7.4): 2.135649
• Log P: 2.135649
• 摩尔折射率: 103.2178 cm^3
• 极化性: 39.234695 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: 1.57
• LOG S: -3.15
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4