2-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 753685
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)Cc1cc(no1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1onc(c1)c1ccc(cc1)C)CCNCC2
• InChI: InChI=1S/C20H25N3O3/c1-14-2-4-15(5-3-14)17-10-16(26-22-17)12-23-13-20(6-8-21-9-7-20)11-18(23)19(24)25/h2-5,10,18,21H,6-9,11-13H2,1H3,(H,24,25)
• InChIKey: KXCUKNRZDRRATI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-{[3-(4-methylphenyl)-5-isoxazolyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.9485056
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.42838
• LogD (pH = 7.4): -2.203634
• Log P: -0.29038495
• 摩尔折射率: 99.1964 cm^3
• 极化性: 39.54261 Å^3
• 极化表面积: 78.6 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: 6
• 质子供体: 2
• Log P: 1.24
• LOG S: -4.92
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4