2-ethyl-9-[(4-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 609766
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(cc1)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2ccc(cc2)C)CCC1=O
• InChI: InChI=1S/C19H28N2O/c1-3-21-15-19(9-8-18(21)22)10-12-20(13-11-19)14-17-6-4-16(2)5-7-17/h4-7H,3,8-15H2,1-2H3
• InChIKey: HCZGYHSXVBBRLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[(4-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[(4-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-(4-methylbenzyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.5896401
• LogD (pH = 7.4): 0.9408859
• Log P: 2.6694152
• 摩尔折射率: 91.5526 cm^3
• 极化性: 35.48268 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.9
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3