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

• ChemBase编号: 521327
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(cc(cc1)C)C)CCC2)CCOC
• Canonical SMILES: COCCN1CC2(CCCN(C2)Cc2ccc(cc2C)C)CCC1=O
• InChI: InChI=1S/C21H32N2O2/c1-17-5-6-19(18(2)13-17)14-22-10-4-8-21(15-22)9-7-20(24)23(16-21)11-12-25-3/h5-6,13H,4,7-12,14-16H2,1-3H3
• InChIKey: CXNPUQOSTLIOSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,4-dimethylphenyl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(2,4-dimethylphenyl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2,4-dimethylbenzyl)-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): -0.36809433
• LogD (pH = 7.4): 1.0994306
• Log P: 2.9349606
• 摩尔折射率: 102.7347 cm^3
• 极化性: 39.768417 Å^3
• 极化表面积: 32.78 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: 3.01
• LOG S: -4.28
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5