2-butyl-8-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 618763
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: c1(c(n(nc1C)CC)C)CN1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)Cc2c(C)nn(c2C)CC)CCC1=O
• InChI: InChI=1S/C21H36N4O/c1-5-7-13-24-16-21(11-9-20(24)26)10-8-12-23(15-21)14-19-17(3)22-25(6-2)18(19)4/h5-16H2,1-4H3
• InChIKey: CKCQUPPCJKRVCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• LogD (pH = 7.4): 1.147521
• Log P: 2.3945918
• 摩尔折射率: 118.8756 cm^3
• 极化性: 41.318558 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5781269

Provided by Chembridge

• Log P: 3.07
• LOG S: -4.45
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0