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

• ChemBase编号: 441381
• 分子式: C30H35N5O2
• 平均质量: 497.6312
• 单一同位素质量: 497.27907539
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)c1ccccc1)CC2)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)c1ccccc1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C30H35N5O2/c1-22(2)19-33-29(37)35(27-16-24-8-6-7-9-25(24)17-27)28(36)30(33)12-14-32(15-13-30)20-23-18-31-34(21-23)26-10-4-3-5-11-26/h3-11,18,21-22,27H,12-17,19-20H2,1-2H3
• InChIKey: CXYPLOPKZWXTJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-8-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-8-[(1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-isobutyl-8-[(1-phenyl-1H-pyrazol-4-yl)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): 1.8652725
• LogD (pH = 7.4): 3.636966
• Log P: 4.41947
• 摩尔折射率: 145.3963 cm^3
• 极化性: 56.382423 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: 4.23
• LOG S: -6.41
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5