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

• ChemBase编号: 665157
• 分子式: C26H38N4O2
• 平均质量: 438.60552
• 单一同位素质量: 438.29947648
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCC(C)C)CC(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)CC(C)C)C
• InChI: InChI=1S/C26H38N4O2/c1-19(2)10-13-30-25(32)29(16-20(3)4)24(31)26(30)11-14-28(15-12-26)18-21-17-27(5)23-9-7-6-8-22(21)23/h6-9,17,19-20H,10-16,18H2,1-5H3
• InChIKey: QXAICQQJBDXVHM-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-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methylbutyl)-8-[(1-methylindol-3-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-1-(3-methylbutyl)-8-[(1-methyl-1H-indol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8575319
• LogD (pH = 7.4): 2.33524
• Log P: 4.1542172
• 摩尔折射率: 129.0926 cm^3
• 极化性: 51.09667 Å^3
• 极化表面积: 48.79 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: 4
• 质子供体: 0
• Log P: 4.73
• LOG S: -5.41
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 5