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

• ChemBase编号: 545060
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)CCC2(C1)CCN(CC2)CCOc1c(c(ccc1)C)C)C
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)CCOc1cccc(c1C)C
• InChI: InChI=1S/C20H30N2O2/c1-16-5-4-6-18(17(16)2)24-14-13-22-11-9-20(10-12-22)8-7-19(23)21(3)15-20/h4-6H,7-15H2,1-3H3
• InChIKey: JRVOPAJKSZMTCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.36235666
• LogD (pH = 7.4): 1.3010383
• Log P: 2.7456052
• 摩尔折射率: 97.7848 cm^3
• 极化性: 37.913372 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.39
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4