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

• ChemBase编号: 564087
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: c1(c(n(nc1)CCC)C)CN1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)Cc2cnn(c2C)CCC)CCC1=O
• InChI: InChI=1S/C21H36N4O/c1-4-6-13-24-17-21(10-8-20(24)26)9-7-12-23(16-21)15-19-14-22-25(11-5-2)18(19)3/h14H,4-13,15-17H2,1-3H3
• InChIKey: KHDQJYBGDMBEMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.034712266
• LogD (pH = 7.4): 1.7263936
• Log P: 2.7857442
• 摩尔折射率: 118.8081 cm^3
• 极化性: 41.39929 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.52
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7