7-(2,2-dimethylpropyl)-2-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 792259
• 分子式: C24H36N4
• 平均质量: 380.56944
• 单一同位素质量: 380.29399717
• SMILES: n1(nccc1)Cc1ccc(CN2CC3(CN(CC(C)(C)C)CCC3)CC2)cc1
• Canonical SMILES: CC(CN1CCCC2(C1)CCN(C2)Cc1ccc(cc1)Cn1cccn1)(C)C
• InChI: InChI=1S/C24H36N4/c1-23(2,3)18-27-13-4-10-24(20-27)11-15-26(19-24)16-21-6-8-22(9-7-21)17-28-14-5-12-25-28/h5-9,12,14H,4,10-11,13,15-20H2,1-3H3
• InChIKey: XQUNNRFVOLKUMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-2-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(2,2-dimethylpropyl)-2-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,2-dimethylpropyl)-2-[4-(1H-pyrazol-1-ylmethyl)benzyl]-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): -1.4893942
• LogD (pH = 7.4): 0.8652778
• Log P: 4.237062
• 摩尔折射率: 129.0406 cm^3
• 极化性: 45.910885 Å^3
• 极化表面积: 24.3 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: 4.79
• LOG S: -3.11
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6