8-[2-(3,4-dimethylphenyl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 576410
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)Cc2cc(c(cc2)C)C)CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)Cc2ccc(c(c2)C)C)CCC1=O
• InChI: InChI=1S/C22H32N2O3/c1-17-5-6-19(13-18(17)2)14-21(26)23-10-4-8-22(15-23)9-7-20(25)24(16-22)11-12-27-3/h5-6,13H,4,7-12,14-16H2,1-3H3
• InChIKey: WJLXYHHAUQQQMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3,4-dimethylphenyl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(3,4-dimethylphenyl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(3,4-dimethylphenyl)acetyl]-2-(2-methoxyethyl)-2,8-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): 2.2717214
• LogD (pH = 7.4): 2.2717216
• Log P: 2.2717216
• 摩尔折射率: 107.1152 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: 2.7
• LOG S: -4.22
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5