8-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 391461
• 分子式: C28H33N5O2
• 平均质量: 471.59392
• 单一同位素质量: 471.26342532
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)c1ccccc1)c1ccccc1)CC2)CC(C)C)C
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1c1ccccc1)c1ccccc1)C)C
• InChI: InChI=1S/C28H33N5O2/c1-21(2)18-32-27(35)30(3)26(34)28(32)14-16-31(17-15-28)19-23-20-33(24-12-8-5-9-13-24)29-25(23)22-10-6-4-7-11-22/h4-13,20-21H,14-19H2,1-3H3
• InChIKey: ONQXANDXCXDBGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1,3-diphenylpyrazol-4-yl)methyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-1-isobutyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2091261
• LogD (pH = 7.4): 2.8581088
• Log P: 4.3397555
• 摩尔折射率: 137.8131 cm^3
• 极化性: 54.80928 Å^3
• 极化表面积: 61.68 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: 5
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.66
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5