7-(2,2-dimethylpropyl)-2-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 722082
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: c1(c(nn(c1)CCC)C)CN1CC2(C(=O)N(CC(C)(C)C)CCC2)CC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC2(C1)CCCN(C2=O)CC(C)(C)C)C
• InChI: InChI=1S/C21H36N4O/c1-6-10-25-14-18(17(2)22-25)13-23-12-9-21(16-23)8-7-11-24(19(21)26)15-20(3,4)5/h14H,6-13,15-16H2,1-5H3
• InChIKey: QQVYFYXFSOJEFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-2-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2,2-dimethylpropyl)-2-[(3-methyl-1-propylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,2-dimethylpropyl)-2-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-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): -0.33826035
• LogD (pH = 7.4): 1.1840651
• Log P: 2.9274163
• 摩尔折射率: 118.1234 cm^3
• 极化性: 41.397816 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.17
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4