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

• ChemBase编号: 335441
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: n1(nc(cc1C)C)CC(=O)NCC1OC2(CCN(C(=O)CC(C)C)CC2)CC1
• Canonical SMILES: CC(CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C21H34N4O3/c1-15(2)11-20(27)24-9-7-21(8-10-24)6-5-18(28-21)13-22-19(26)14-25-17(4)12-16(3)23-25/h12,15,18H,5-11,13-14H2,1-4H3,(H,22,26)
• InChIKey: SMGNIDPWZKJOAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.121563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6524178
• LogD (pH = 7.4): 0.6549041
• Log P: 0.65493596
• 摩尔折射率: 119.1492 cm^3
• 极化性: 41.799213 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: 1.11
• LOG S: -5.62
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5