2-[2-(dimethylamino)ethyl]-9-[3-(1H-imidazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 669791
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CC(n1cncc1)C)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)CC(n2cncc2)C)CCC1=O)C
• InChI: InChI=1S/C20H33N5O2/c1-17(25-11-8-21-16-25)14-19(27)23-9-6-20(7-10-23)5-4-18(26)24(15-20)13-12-22(2)3/h8,11,16-17H,4-7,9-10,12-15H2,1-3H3
• InChIKey: ILQXFUWHYKETLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-[3-(1H-imidazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-[3-(imidazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[3-(1H-imidazol-1-yl)butanoyl]-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): -3.6303318
• LogD (pH = 7.4): -1.4104595
• Log P: -0.24637969
• 摩尔折射率: 105.9091 cm^3
• 极化性: 40.942867 Å^3
• 极化表面积: 61.68 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: 4
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.51
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6