2-(2-methoxyethyl)-9-[2-(3-methoxyphenoxy)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 412005
• 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)CCOc1cc(OC)ccc1)CCOC
• Canonical SMILES: COCCN1CC2(CCN(CC2)CCOc2cccc(c2)OC)CCC1=O
• InChI: InChI=1S/C21H32N2O4/c1-25-14-13-23-17-21(7-6-20(23)24)8-10-22(11-9-21)12-15-27-19-5-3-4-18(16-19)26-2/h3-5,16H,6-15,17H2,1-2H3
• InChIKey: XZGRBDBLHZULSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-9-[2-(3-methoxyphenoxy)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-9-[2-(3-methoxyphenoxy)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-9-[2-(3-methoxyphenoxy)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): -1.5317198
• LogD (pH = 7.4): 0.16458759
• Log P: 1.5141157
• 摩尔折射率: 105.2091 cm^3
• 极化性: 41.278255 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.77
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8