9-[2-(2,6-dimethoxyphenoxy)ethyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 403910
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)CCC2(C1)CCN(CC2)CCOc1c(OC)cccc1OC)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)CCOc2c(OC)cccc2OC)CCC1=O
• InChI: InChI=1S/C21H32N2O4/c1-4-23-16-21(9-8-19(23)24)10-12-22(13-11-21)14-15-27-20-17(25-2)6-5-7-18(20)26-3/h5-7H,4,8-16H2,1-3H3
• InChIKey: GSTQBLCVJBBBMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2,6-dimethoxyphenoxy)ethyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(2,6-dimethoxyphenoxy)ethyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(2,6-dimethoxyphenoxy)ethyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9656006
• LogD (pH = 7.4): 0.8056417
• Log P: 1.7602278
• 摩尔折射率: 105.3774 cm^3
• 极化性: 41.265217 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.99
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7