9-[2-(3,4-dimethylphenyl)acetyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 693235
• 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)Cc1cc(c(cc1)C)C)CC2)CCOC
• Canonical SMILES: COCCN1CC2(CCN(CC2)C(=O)Cc2ccc(c(c2)C)C)CCC1=O
• InChI: InChI=1S/C22H32N2O3/c1-17-4-5-19(14-18(17)2)15-21(26)23-10-8-22(9-11-23)7-6-20(25)24(16-22)12-13-27-3/h4-5,14H,6-13,15-16H2,1-3H3
• InChIKey: OZCSMWVZYVBNQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(3,4-dimethylphenyl)acetyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(3,4-dimethylphenyl)acetyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3,4-dimethylphenyl)acetyl]-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): 2.115814
• LogD (pH = 7.4): 2.1158142
• Log P: 2.1158142
• 摩尔折射率: 107.2692 cm^3
• 极化性: 41.288555 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.57
• LOG S: -4.11
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5