8-[2-(dimethylamino)benzoyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 414188
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CCCOC)CC2)c(N(C)C)cccc1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C21H31N3O3/c1-22(2)18-8-5-4-7-17(18)20(26)23-12-9-21(10-13-23)15-19(25)24(16-21)11-6-14-27-3/h4-5,7-8H,6,9-16H2,1-3H3
• InChIKey: OCQPOELYMLKKRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8319051
• LogD (pH = 7.4): 0.83223677
• Log P: 0.832241
• 摩尔折射率: 107.8284 cm^3
• 极化性: 40.533215 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.4
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6