N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 615860
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CNC(=O)C1NCC2(C1)CCNCC2
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C20H27N5O2/c1-27-16-4-2-14(3-5-16)18-15(12-24-25-18)11-22-19(26)17-10-20(13-23-17)6-8-21-9-7-20/h2-5,12,17,21,23H,6-11,13H2,1H3,(H,22,26)(H,24,25)
• InChIKey: ZVYPOEIXIOULGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.447359
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -5.6141944
• LogD (pH = 7.4): -4.3241763
• Log P: 0.826683
• 摩尔折射率: 104.4105 cm^3
• 极化性: 41.818142 Å^3
• 极化表面积: 91.07 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: 5
• 质子供体: 4
• Log P: 0.3
• LOG S: -3.46
• 极化表面积: 91.07 Å^2
• 可自由旋转的化学键: 5