3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-8-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 827243
• 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(Cc1n(c3ncccc3)ccc1)CC2)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccn1c1ccccn1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C30H35N5O2/c1-22(2)20-34-29(37)35(26-18-23-8-3-4-9-24(23)19-26)28(36)30(34)12-16-32(17-13-30)21-25-10-7-15-33(25)27-11-5-6-14-31-27/h3-11,14-15,22,26H,12-13,16-21H2,1-2H3
• InChIKey: WVMVQOVGYWGVQM-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-(pyridin-2-yl)-1H-pyrrol-2-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-(pyridin-2-yl)pyrrol-2-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-(2-pyridinyl)-1H-pyrrol-2-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): 1.8211964
• LogD (pH = 7.4): 3.591916
• Log P: 4.591956
• 摩尔折射率: 154.8211 cm^3
• 极化性: 55.71124 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: 3.91
• LOG S: -6.22
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5