2-(2-methoxyethyl)-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 672072
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc(c[nH]1)C)CC2)CCOC
• Canonical SMILES: COCCN1CC2(CCN(CC2)Cc2[nH]cc(n2)C)CCC1=O
• InChI: InChI=1S/C17H28N4O2/c1-14-11-18-15(19-14)12-20-7-5-17(6-8-20)4-3-16(22)21(13-17)9-10-23-2/h11H,3-10,12-13H2,1-2H3,(H,18,19)
• InChIKey: ZUNLJBYRIASACB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.010602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9451655
• LogD (pH = 7.4): -0.4240256
• Log P: -0.16172299
• 摩尔折射率: 89.6796 cm^3
• 极化性: 34.82424 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.0
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5