8-[2-(3,4-dimethylphenoxy)acetyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 532184
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)COc1cc(c(cc1)C)C)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H32N2O4/c1-17-5-6-19(13-18(17)2)28-15-21(26)23-10-7-22(8-11-23)14-20(25)24(16-22)9-4-12-27-3/h5-6,13H,4,7-12,14-16H2,1-3H3
• InChIKey: UTTMOLSXDKLZQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3,4-dimethylphenoxy)acetyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(3,4-dimethylphenoxy)acetyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3,4-dimethylphenoxy)acetyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 16.58631
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4137686
• LogD (pH = 7.4): 1.413769
• Log P: 1.413769
• 摩尔折射率: 108.7738 cm^3
• 极化性: 41.97774 Å^3
• 极化表面积: 59.08 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: 2.2
• LOG S: -3.91
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7