9-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 786725
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1(c(c(nc1)C)C)CC(=O)N1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)Cn2cnc(c2C)C)CCC1=O
• InChI: InChI=1S/C18H28N4O2/c1-4-20-12-18(6-5-16(20)23)7-9-21(10-8-18)17(24)11-22-13-19-14(2)15(22)3/h13H,4-12H2,1-3H3
• InChIKey: MWEDLTSDIDZGDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(4,5-dimethylimidazol-1-yl)acetyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1818213
• LogD (pH = 7.4): -0.37913975
• Log P: -0.23087253
• 摩尔折射率: 93.2616 cm^3
• 极化性: 35.58654 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.09
• LOG S: -2.56
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3