8-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 382665
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C(=O)(N1CCC2(CC(=O)NC2)CC1)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C19H24N2O3/c1-14(2)12-24-16-5-3-15(4-6-16)18(23)21-9-7-19(8-10-21)11-17(22)20-13-19/h3-6H,1,7-13H2,2H3,(H,20,22)
• InChIKey: AKSSJQDFGNFTLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.128497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3044764
• LogD (pH = 7.4): 1.3044766
• Log P: 1.3044767
• 摩尔折射率: 92.5021 cm^3
• 极化性: 35.44754 Å^3
• 极化表面积: 58.64 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: 0.86
• LOG S: -2.33
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4