3-(2,3-dihydro-1H-inden-2-yl)-8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 607405
• 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(n(nc1)C)C)CC2)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1C)C)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C26H35N5O2/c1-18(2)16-30-25(33)31(23-13-20-7-5-6-8-21(20)14-23)24(32)26(30)9-11-29(12-10-26)17-22-15-27-28(4)19(22)3/h5-8,15,18,23H,9-14,16-17H2,1-4H3
• InChIKey: XHWSEBRTOYPCDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(1,5-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-[(1,5-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-[(1,5-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): 0.23100774
• LogD (pH = 7.4): 2.0020082
• Log P: 2.9610724
• 摩尔折射率: 141.0877 cm^3
• 极化性: 49.629093 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: -5.25
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4