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

• ChemBase编号: 724683
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCC(C)C)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cn(c2c1cccc2)C)CCC(C)C
• InChI: InChI=1S/C24H34N4O2/c1-5-27-22(29)24(28(23(27)30)13-10-18(2)3)11-14-26(15-12-24)17-19-16-25(4)21-9-7-6-8-20(19)21/h6-9,16,18H,5,10-15,17H2,1-4H3
• InChIKey: HSIRXFPLNZMDNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[(1-methyl-1H-indol-3-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-1-(3-methylbutyl)-8-[(1-methylindol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-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): -0.029963303
• LogD (pH = 7.4): 1.4477446
• Log P: 3.2667222
• 摩尔折射率: 120.097 cm^3
• 极化性: 47.40763 Å^3
• 极化表面积: 48.79 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: 0
• Log P: 3.8
• LOG S: -4.99
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 4