7-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 566214
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N2CC3(CNCC3)CCC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)C(=O)N1CCCC2(C1)CNCC2
• InChI: InChI=1S/C20H26N4O/c1-15-11-16(2)24(22-15)18-6-3-5-17(12-18)19(25)23-10-4-7-20(14-23)8-9-21-13-20/h3,5-6,11-12,21H,4,7-10,13-14H2,1-2H3
• InChIKey: LYEBQLRGUNWWRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3883815
• LogD (pH = 7.4): -1.2403764
• Log P: 1.8527226
• 摩尔折射率: 100.5196 cm^3
• 极化性: 38.567787 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.04
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2