4-{[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl}benzoic acid

• ChemBase编号: 725274
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1ccc(C(=O)O)cc1)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C20H28N2O4/c1-15(2)7-10-22-14-20(26-19(22)25)8-11-21(12-9-20)13-16-3-5-17(6-4-16)18(23)24/h3-6,15H,7-14H2,1-2H3,(H,23,24)
• InChIKey: GAJWLMMRFKGWCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl}benzoic acid
• 别名: 4-{[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.676382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0794314
• LogD (pH = 7.4): 0.059994064
• Log P: 0.0823944
• 摩尔折射率: 99.5456 cm^3
• 极化性: 38.57105 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.91
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6