9-[4-(dimethylamino)benzoyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 653188
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(N(C)C)cc1)CC2)CCOC
• Canonical SMILES: COCCN1CC2(CCN(CC2)C(=O)c2ccc(cc2)N(C)C)CCC1=O
• InChI: InChI=1S/C21H31N3O3/c1-22(2)18-6-4-17(5-7-18)20(26)23-12-10-21(11-13-23)9-8-19(25)24(16-21)14-15-27-3/h4-7H,8-16H2,1-3H3
• InChIKey: GBECJVIOQILPLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-(dimethylamino)benzoyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[4-(dimethylamino)benzoyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[4-(dimethylamino)benzoyl]-2-(2-methoxyethyl)-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): 1.2128584
• LogD (pH = 7.4): 1.2167995
• Log P: 1.2168499
• 摩尔折射率: 107.564 cm^3
• 极化性: 40.531277 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.83
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5