5-methoxy-9-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 402213
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)C)C(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1[nH]nc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C21H27N3O3/c1-15-5-7-16(8-6-15)17-14-18(23-22-17)20(25)24-11-9-21(10-12-24)19(26-2)4-3-13-27-21/h5-8,14,19H,3-4,9-13H2,1-2H3,(H,22,23)
• InChIKey: YAVXZPQWOLDRDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-9-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 5-methoxy-9-[5-(4-methylphenyl)-2H-pyrazole-3-carbonyl]-1-oxa-9-azaspiro[5.5]undecane
• 别名: 5-methoxy-9-{[3-(4-methylphenyl)-1H-pyrazol-5-yl]carbonyl}-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 9.410858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3453918
• LogD (pH = 7.4): 2.3413525
• Log P: 2.3454642
• 摩尔折射率: 104.9199 cm^3
• 极化性: 41.027836 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.23
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3