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

• ChemBase编号: 831436
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1(C(C(=O)N2CCC3(CN(C(=O)CC3)CC)CC2)C)c(ncc1)C
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)C(n2ccnc2C)C)CCC1=O
• InChI: InChI=1S/C18H28N4O2/c1-4-20-13-18(6-5-16(20)23)7-10-21(11-8-18)17(24)14(2)22-12-9-19-15(22)3/h9,12,14H,4-8,10-11,13H2,1-3H3
• InChIKey: ULTSLBKGOZLHRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[2-(2-methylimidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-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): -0.8694928
• LogD (pH = 7.4): -0.07916075
• Log P: 0.13002495
• 摩尔折射率: 92.455 cm^3
• 极化性: 35.661575 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: 0.6
• LOG S: -2.14
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3