9-[2-(3,4-dimethylphenoxy)ethyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 647600
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: N1(C(=O)CCC2(C1)CCN(CC2)CCOc1cc(c(cc1)C)C)CCCOC
• Canonical SMILES: COCCCN1CC2(CCN(CC2)CCOc2ccc(c(c2)C)C)CCC1=O
• InChI: InChI=1S/C23H36N2O3/c1-19-5-6-21(17-20(19)2)28-16-14-24-12-9-23(10-13-24)8-7-22(26)25(18-23)11-4-15-27-3/h5-6,17H,4,7-16,18H2,1-3H3
• InChIKey: PVKDUSWCEHHXCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(3,4-dimethylphenoxy)ethyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(3,4-dimethylphenoxy)ethyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(3,4-dimethylphenoxy)ethyl]-2-(3-methoxypropyl)-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): -0.37619612
• LogD (pH = 7.4): 1.2699612
• Log P: 2.7585895
• 摩尔折射率: 113.6937 cm^3
• 极化性: 44.126568 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.48
• LOG S: -5.0
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8