4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase编号: 431527
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCC2OC3(CCN(C(=O)CC(C)C)CC3)CC2)cc1
• Canonical SMILES: CC(CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C26H36N4O3/c1-18(2)15-24(31)29-13-11-26(12-14-29)10-9-23(33-26)17-27-25(32)21-5-7-22(8-6-21)30-20(4)16-19(3)28-30/h5-8,16,18,23H,9-15,17H2,1-4H3,(H,27,32)
• InChIKey: TYEISEPSYZCDAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.376904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.491179
• LogD (pH = 7.4): 2.4924774
• Log P: 2.492494
• 摩尔折射率: 129.7791 cm^3
• 极化性: 49.986946 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -7.78
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5