8-[2-(2,6-dimethoxyphenoxy)ethyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 835670
• 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)CN(CCOc1c(OC)cccc1OC)CCC2)CC
• Canonical SMILES: CCN1CC2(CCCN(C2)CCOc2c(OC)cccc2OC)CCC1=O
• InChI: InChI=1S/C21H32N2O4/c1-4-23-16-21(11-9-19(23)24)10-6-12-22(15-21)13-14-27-20-17(25-2)7-5-8-18(20)26-3/h5,7-8H,4,6,9-16H2,1-3H3
• InChIKey: SCLQPNWCRLXYNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2,6-dimethoxyphenoxy)ethyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(2,6-dimethoxyphenoxy)ethyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[2-(2,6-dimethoxyphenoxy)ethyl]-2-ethyl-2,8-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): -0.71489924
• LogD (pH = 7.4): 1.0592197
• Log P: 1.9161353
• 摩尔折射率: 105.2234 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: 2.52
• LOG S: -4.1
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7