8-[(1-methyl-1H-indol-3-yl)methyl]-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 728509
• 分子式: C28H35N5O2
• 平均质量: 473.6098
• 单一同位素质量: 473.27907539
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)Cc1cccnc1)C
• InChI: InChI=1S/C28H35N5O2/c1-21(2)10-14-33-27(35)32(18-22-7-6-13-29-17-22)26(34)28(33)11-15-31(16-12-28)20-23-19-30(3)25-9-5-4-8-24(23)25/h4-9,13,17,19,21H,10-12,14-16,18,20H2,1-3H3
• InChIKey: UHULQHLJUGLJTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-methyl-1H-indol-3-yl)methyl]-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methylbutyl)-8-[(1-methylindol-3-yl)methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methylbutyl)-8-[(1-methyl-1H-indol-3-yl)methyl]-3-(3-pyridinylmethyl)-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): 0.04829727
• LogD (pH = 7.4): 1.5967362
• Log P: 3.416715
• 摩尔折射率: 137.8041 cm^3
• 极化性: 54.261066 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.54
• LOG S: -5.41
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6