8-(4-hydroxy-3-methylbenzoyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 494092
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1cc(c(cc1)O)C)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)c1ccc(c(c1)C)O)C
• InChI: InChI=1S/C21H28N2O3/c1-15(2)6-9-23-14-21(13-19(23)25)7-10-22(11-8-21)20(26)17-4-5-18(24)16(3)12-17/h4-6,12,24H,7-11,13-14H2,1-3H3
• InChIKey: HQCOSSYTLCHNHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-hydroxy-3-methylbenzoyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(4-hydroxy-3-methylbenzoyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(4-hydroxy-3-methylbenzoyl)-2-(3-methyl-2-buten-1-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

Provided by Chembridge

• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.28

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.829028
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2821121
• LogD (pH = 7.4): 2.266535
• Log P: 2.282315
• 摩尔折射率: 103.6312 cm^3
• 极化性: 38.980343 Å^3
• 极化表面积: 60.85 Å^2