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

• ChemBase编号: 657783
• 分子式: C25H35N5O2
• 平均质量: 437.5777
• 单一同位素质量: 437.27907539
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cn(nc1C)C)CCc1ccccc1)C
• InChI: InChI=1S/C25H35N5O2/c1-19(2)16-29-23(31)25(30(24(29)32)13-10-21-8-6-5-7-9-21)11-14-28(15-12-25)18-22-17-27(4)26-20(22)3/h5-9,17,19H,10-16,18H2,1-4H3
• InChIKey: GTISTMKMCHTLNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,3-dimethyl-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: 8-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-isobutyl-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): 0.08825819
• LogD (pH = 7.4): 1.8608692
• Log P: 2.7932258
• 摩尔折射率: 137.5497 cm^3
• 极化性: 48.517212 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: 2.71
• LOG S: -4.53
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6