2-ethyl-9-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 645153
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC)CC2)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2ccc(o2)C#CC(O)(C)C)CCC1=O
• InChI: InChI=1S/C21H28N2O4/c1-4-22-15-21(10-8-18(22)24)11-13-23(14-12-21)19(25)17-6-5-16(27-17)7-9-20(2,3)26/h5-6,26H,4,8,10-15H2,1-3H3
• InChIKey: SDOSVJKGIUAJRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.583876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89648306
• LogD (pH = 7.4): 0.89648294
• Log P: 0.89648324
• 摩尔折射率: 100.6137 cm^3
• 极化性: 38.802933 Å^3
• 极化表面积: 73.99 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: 1
• Log P: 1.94
• LOG S: -3.57
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4