8-[2-(prop-2-en-1-yloxy)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 777345
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: C(=O)(c1c(OCC=C)cccc1)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: C=CCOc1ccccc1C(=O)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C18H22N2O3/c1-2-11-23-15-6-4-3-5-14(15)17(22)20-9-7-18(8-10-20)12-16(21)19-13-18/h2-6H,1,7-13H2,(H,19,21)
• InChIKey: AHRMHWFQQPJZEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(prop-2-en-1-yloxy)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(prop-2-en-1-yloxy)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[2-(allyloxy)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.96227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0611153
• LogD (pH = 7.4): 1.0611153
• Log P: 1.0611154
• 摩尔折射率: 88.2201 cm^3
• 极化性: 33.611618 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: 0.46
• LOG S: -1.88
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4