2-{[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane

• ChemBase编号: 385502
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(ncc(c1C)CN1CC2(CC1)CCNCC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)CN1CCC2(C1)CCNCC2
• InChI: InChI=1S/C20H28N4O/c1-16-17(13-22-24(16)18-3-5-19(25-2)6-4-18)14-23-12-9-20(15-23)7-10-21-11-8-20/h3-6,13,21H,7-12,14-15H2,1-2H3
• InChIKey: UZCMIHISFWACIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-{[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane
• 别名: 2-{[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.4600906
• LogD (pH = 7.4): -2.4828506
• Log P: 2.051178
• 摩尔折射率: 102.2162 cm^3
• 极化性: 39.86918 Å^3
• 极化表面积: 42.32 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.75
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 4