N-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 478340
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)OC)NC(=O)N1CC2(CCC1)CCOCC2
• Canonical SMILES: COc1ccc(cc1)n1nc(cc1NC(=O)N1CCCC2(C1)CCOCC2)C
• InChI: InChI=1S/C21H28N4O3/c1-16-14-19(25(23-16)17-4-6-18(27-2)7-5-17)22-20(26)24-11-3-8-21(15-24)9-12-28-13-10-21/h4-7,14H,3,8-13,15H2,1-2H3,(H,22,26)
• InChIKey: YFSBSDKXUFEPOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• 别名: N-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.922196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.244166
• LogD (pH = 7.4): 2.2443905
• Log P: 2.2443948
• 摩尔折射率: 108.6218 cm^3
• 极化性: 41.66877 Å^3
• 极化表面积: 68.62 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.38
• 极化表面积: 68.62 Å^2