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

• ChemBase编号: 689877
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)C)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C26H35N5O2/c1-18(2)15-30-25(33)31(23-13-20-7-5-6-8-21(20)14-23)24(32)26(30)9-11-29(12-10-26)17-22-16-28(4)27-19(22)3/h5-8,16,18,23H,9-15,17H2,1-4H3
• InChIKey: ZHQHHRDRBUDIFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-isobutyl-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): 0.18791386
• LogD (pH = 7.4): 1.9605248
• Log P: 2.8928814
• 摩尔折射率: 140.5295 cm^3
• 极化性: 49.62764 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -5.23
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4