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

• ChemBase编号: 424000
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC)CC1)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2cccc(c2)C#CC(O)(C)C)CCC1=O
• InChI: InChI=1S/C23H30N2O3/c1-4-24-17-23(11-9-20(24)26)12-14-25(15-13-23)21(27)19-7-5-6-18(16-19)8-10-22(2,3)28/h5-7,16,28H,4,9,11-15,17H2,1-3H3
• InChIKey: HGPOATFUDJHSIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.712742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9162351
• LogD (pH = 7.4): 1.9162352
• Log P: 1.9162354
• 摩尔折射率: 108.3453 cm^3
• 极化性: 41.88843 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.67
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4