7-(2,2-dimethylpropyl)-2-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 481609
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC2(C(=O)N(CC(C)(C)C)CCC2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC2(C1)CCCN(C2=O)CC(C)(C)C)C
• InChI: InChI=1S/C20H32N4O2/c1-6-24-16(12-15(2)21-24)17(25)22-11-9-20(14-22)8-7-10-23(18(20)26)13-19(3,4)5/h12H,6-11,13-14H2,1-5H3
• InChIKey: SWHHERPKZQADIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-2-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2,2-dimethylpropyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,2-dimethylpropyl)-2-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6813756
• LogD (pH = 7.4): 1.6814891
• Log P: 1.6814907
• 摩尔折射率: 113.806 cm^3
• 极化性: 39.043785 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.89
• LOG S: -3.9
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3