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

• ChemBase编号: 791053
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc(c[nH]1)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2[nH]cc(n2)C)CCC1=O
• InChI: InChI=1S/C16H26N4O/c1-3-20-12-16(5-4-15(20)21)6-8-19(9-7-16)11-14-17-10-13(2)18-14/h10H,3-9,11-12H2,1-2H3,(H,17,18)
• InChIKey: OZEMYQSUHZMVSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5413821
• LogD (pH = 7.4): -0.020242129
• Log P: 0.24206048
• 摩尔折射率: 83.3847 cm^3
• 极化性: 32.282078 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.23
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3