9-[2-(2-methoxy-4-methylphenoxy)ethyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 828461
• 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(cc(cc1)C)OC)C
• Canonical SMILES: COc1cc(C)ccc1OCCN1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C20H30N2O3/c1-16-4-5-17(18(14-16)24-3)25-13-12-22-10-8-20(9-11-22)7-6-19(23)21(2)15-20/h4-5,14H,6-13,15H2,1-3H3
• InChIKey: CHHBPQPDKZNTNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2-methoxy-4-methylphenoxy)ethyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(2-methoxy-4-methylphenoxy)ethyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(2-methoxy-4-methylphenoxy)ethyl]-2-methyl-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): -0.86603093
• LogD (pH = 7.4): 0.8691322
• Log P: 2.0745125
• 摩尔折射率: 99.2068 cm^3
• 极化性: 38.6636 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.96
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5