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

• ChemBase编号: 787948
• 分子式: C24H33N5O2
• 平均质量: 423.55112
• 单一同位素质量: 423.26342532
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cnn(c1)C)CCc1ccccc1)C
• InChI: InChI=1S/C24H33N5O2/c1-19(2)16-28-22(30)24(29(23(28)31)12-9-20-7-5-4-6-8-20)10-13-27(14-11-24)18-21-15-25-26(3)17-21/h4-8,15,17,19H,9-14,16,18H2,1-3H3
• InChIKey: NIBGIQUUVYDCDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)-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): 0.13870455
• LogD (pH = 7.4): 1.9082892
• Log P: 2.6618557
• 摩尔折射率: 132.9582 cm^3
• 极化性: 46.75623 Å^3
• 极化表面积: 61.68 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: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.37
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6