2-ethyl-8-[2-(4-methoxyphenoxy)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 591259
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCC2(C1)CN(CCOc1ccc(cc1)OC)CCC2)CC
• Canonical SMILES: CCN1CC2(CCCN(C2)CCOc2ccc(cc2)OC)CCC1=O
• InChI: InChI=1S/C20H30N2O3/c1-3-22-16-20(11-9-19(22)23)10-4-12-21(15-20)13-14-25-18-7-5-17(24-2)6-8-18/h5-8H,3-4,9-16H2,1-2H3
• InChIKey: FYWGFGGXBYPVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[2-(4-methoxyphenoxy)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-[2-(4-methoxyphenoxy)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[2-(4-methoxyphenoxy)ethyl]-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): -0.91674644
• LogD (pH = 7.4): 0.8022162
• Log P: 2.0738065
• 摩尔折射率: 98.7602 cm^3
• 极化性: 38.738636 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: 2.96
• LOG S: -4.25
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6