3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 385893
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C#CC(O)(C)C)cc1)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C30H35N3O3/c1-4-32-28(35)33(26-19-24-7-5-6-8-25(24)20-26)27(34)30(32)15-17-31(18-16-30)21-23-11-9-22(10-12-23)13-14-29(2,3)36/h5-12,26,36H,4,15-21H2,1-3H3
• InChIKey: CFHSXIVYOBIFQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 13.715977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92647344
• LogD (pH = 7.4): 2.6663985
• Log P: 3.8498018
• 摩尔折射率: 139.5438 cm^3
• 极化性: 54.334454 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -7.35
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5