2-[2-(dimethylamino)ethyl]-8-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 447944
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCN(C)C)CCC2)[nH]c(=O)[nH]c1
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)c2c[nH]c(=O)[nH]2)CCC1=O)C
• InChI: InChI=1S/C17H27N5O3/c1-20(2)8-9-21-11-17(6-4-14(21)23)5-3-7-22(12-17)15(24)13-10-18-16(25)19-13/h10H,3-9,11-12H2,1-2H3,(H2,18,19,25)
• InChIKey: USQNWLVVUGWCNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-[(2-oxo-2,3-dihydro-1H-imidazol-4-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.209616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8933198
• LogD (pH = 7.4): -2.1448047
• Log P: -1.3690169
• 摩尔折射率: 94.2927 cm^3
• 极化性: 35.95638 Å^3
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.17
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4