2-{[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl}benzoic acid

• ChemBase编号: 757123
• 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(Cc1c(C(=O)O)cccc1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)Cc1ccccc1C(=O)O)C
• InChI: InChI=1S/C21H28N2O3/c1-16(2)7-10-23-15-21(13-19(23)24)8-11-22(12-9-21)14-17-5-3-4-6-18(17)20(25)26/h3-7H,8-15H2,1-2H3,(H,25,26)
• InChIKey: MGICELQONNRVTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl}benzoic acid
• 别名: 2-{[2-(3-methyl-2-buten-1-yl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2238843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35818124
• LogD (pH = 7.4): -0.363773
• Log P: -0.3570884
• 摩尔折射率: 103.5362 cm^3
• 极化性: 39.464928 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.63
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5