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

• ChemBase编号: 344361
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCOC)CC(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)CC(C)C
• InChI: InChI=1S/C24H34N4O3/c1-18(2)15-27-22(29)24(28(23(27)30)13-14-31-4)9-11-26(12-10-24)17-19-16-25(3)21-8-6-5-7-20(19)21/h5-8,16,18H,9-15,17H2,1-4H3
• InChIKey: FARGMQUSQKVAQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-[(1-methyl-1H-indol-3-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-[(1-methylindol-3-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-1-(2-methoxyethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8003613
• LogD (pH = 7.4): 0.6773472
• Log P: 2.4963238
• 摩尔折射率: 121.7139 cm^3
• 极化性: 48.089172 Å^3
• 极化表面积: 58.02 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: 3.01
• LOG S: -3.19
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 5