8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 592172
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C12(N=C(NC1=O)C)CCN(C(=O)c1cc(CCC(O)(C)C)ccc1)CC2
• Canonical SMILES: CC1=NC2(C(=O)N1)CCN(CC2)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H27N3O3/c1-14-21-18(25)20(22-14)9-11-23(12-10-20)17(24)16-6-4-5-15(13-16)7-8-19(2,3)26/h4-6,13,26H,7-12H2,1-3H3,(H,21,22,25)
• InChIKey: BPCHHMVWXNPUDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.245186
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.88635784
• LogD (pH = 7.4): 0.89492947
• Log P: 0.89504045
• 摩尔折射率: 100.088 cm^3
• 极化性: 38.133835 Å^3
• 极化表面积: 82.0 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: 2
• Log P: 0.6
• LOG S: -2.32
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 4