9-[2-(2-ethylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 518233
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: N1(C(=O)CCC2(C1)CCN(CC2)CCOc1c(CC)cccc1)CC1OCCC1
• Canonical SMILES: CCc1ccccc1OCCN1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C24H36N2O3/c1-2-20-6-3-4-8-22(20)29-17-15-25-13-11-24(12-14-25)10-9-23(27)26(19-24)18-21-7-5-16-28-21/h3-4,6,8,21H,2,5,7,9-19H2,1H3
• InChIKey: LQLWYTBNHVJQQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2-ethylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(2-ethylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(2-ethylphenoxy)ethyl]-2-(tetrahydrofuran-2-ylmethyl)-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): 0.0034175029
• LogD (pH = 7.4): 1.6761824
• Log P: 3.0953414
• 摩尔折射率: 115.5993 cm^3
• 极化性: 45.317398 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.97
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7