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

• ChemBase编号: 828944
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(cc(cc1)C)OC)CCC2)CCOC
• Canonical SMILES: COCCN1CC2(CCCN(C2)Cc2ccc(cc2OC)C)CCC1=O
• InChI: InChI=1S/C21H32N2O3/c1-17-5-6-18(19(13-17)26-3)14-22-10-4-8-21(15-22)9-7-20(24)23(16-21)11-12-25-2/h5-6,13H,4,7-12,14-16H2,1-3H3
• InChIKey: BEBFSTRZNKQYAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-methoxy-4-methylphenyl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(2-methoxy-4-methylphenyl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-8-(2-methoxy-4-methylbenzyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.60833085
• LogD (pH = 7.4): 1.1435678
• Log P: 2.263868
• 摩尔折射率: 104.1567 cm^3
• 极化性: 40.516144 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.94
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6