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

• ChemBase编号: 746733
• 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)CCN(CC2)CCOc1c(OC)cccc1)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)CCOc2ccccc2OC)CCC1=O
• InChI: InChI=1S/C20H30N2O3/c1-3-22-16-20(9-8-19(22)23)10-12-21(13-11-20)14-15-25-18-7-5-4-6-17(18)24-2/h4-7H,3,8-16H2,1-2H3
• InChIKey: NQCIMJODJVUNMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[2-(2-methoxyphenoxy)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[2-(2-methoxyphenoxy)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[2-(2-methoxyphenoxy)ethyl]-2,9-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): -1.0038832
• LogD (pH = 7.4): 0.73645085
• Log P: 1.9178991
• 摩尔折射率: 98.9142 cm^3
• 极化性: 38.741085 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: 2.69
• LOG S: -4.02
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6