N-(3,4-dimethylphenyl)-2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetamide

• ChemBase编号: 504136
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)CC2(C1)CCN(CC(=O)Nc1cc(c(cc1)C)C)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)CC(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H33N3O3/c1-17-5-6-19(13-18(17)2)23-20(26)15-24-10-7-22(8-11-24)14-21(27)25(16-22)9-4-12-28-3/h5-6,13H,4,7-12,14-16H2,1-3H3,(H,23,26)
• InChIKey: LIGJOBJSUAPRPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetamide
• IUPAC传统名: N-(3,4-dimethylphenyl)-2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetamide
• 别名: N-(3,4-dimethylphenyl)-2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.817668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13797311
• LogD (pH = 7.4): 1.3624012
• Log P: 1.5822563
• 摩尔折射率: 112.9024 cm^3
• 极化性: 42.80646 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.68
• LOG S: -4.31
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7