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

• ChemBase编号: 629259
• 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(ccc1)c1cnccc1)CC2)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccn1c1cccnc1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C30H35N5O2/c1-22(2)20-34-29(37)35(27-17-23-7-3-4-8-24(23)18-27)28(36)30(34)11-15-32(16-12-30)21-26-10-6-14-33(26)25-9-5-13-31-19-25/h3-10,13-14,19,22,27H,11-12,15-18,20-21H2,1-2H3
• InChIKey: HVPIPTQKUGKZAB-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-3-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-3-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-(3-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): 1.0899045
• LogD (pH = 7.4): 2.969495
• Log P: 3.9974985
• 摩尔折射率: 154.5076 cm^3
• 极化性: 56.391174 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: -5.04
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5