2-(4-ethenylbenzoyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 501720
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2ccc(C=C)cc2)CC1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C18H22N2O2/c1-3-14-5-7-15(8-6-14)16(21)20-12-10-18(13-20)9-4-11-19(2)17(18)22/h3,5-8H,1,4,9-13H2,2H3
• InChIKey: SWHDNTDBDHRKJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethenylbenzoyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-ethenylbenzoyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-(4-vinylbenzoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.959849
• LogD (pH = 7.4): 1.9598494
• Log P: 1.9598494
• 摩尔折射率: 87.229 cm^3
• 极化性: 32.996925 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.1
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2