7-(cyclobutylmethyl)-2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 598886
• 分子式: C21H36N4
• 平均质量: 344.53734
• 单一同位素质量: 344.29399717
• SMILES: c1(c(n(nc1C)CC)C)CN1CC2(CN(CC3CCC3)CCC2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC2(C1)CCCN(C2)CC1CCC1)C
• InChI: InChI=1S/C21H36N4/c1-4-25-18(3)20(17(2)22-25)14-24-12-10-21(16-24)9-6-11-23(15-21)13-19-7-5-8-19/h19H,4-16H2,1-3H3
• InChIKey: JBTRDMFLECMCAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclobutylmethyl)-2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6819534
• LogD (pH = 7.4): -0.47095913
• Log P: 2.8031704
• 摩尔折射率: 117.3185 cm^3
• 极化性: 40.924145 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.51
• LOG S: -3.03
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4