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

• ChemBase编号: 497886
• 分子式: C28H34N4O2
• 平均质量: 458.59516
• 单一同位素质量: 458.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)Cc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cn(c2c1cccc2)C)Cc1ccccc1)C
• InChI: InChI=1S/C28H34N4O2/c1-21(2)17-31-26(33)28(32(27(31)34)18-22-9-5-4-6-10-22)13-15-30(16-14-28)20-23-19-29(3)25-12-8-7-11-24(23)25/h4-12,19,21H,13-18,20H2,1-3H3
• InChIKey: VJJDSRLJXYWDDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-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-benzyl-8-[(1-methylindol-3-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-isobutyl-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): 0.9654426
• LogD (pH = 7.4): 2.4341471
• Log P: 4.267772
• 摩尔折射率: 135.283 cm^3
• 极化性: 53.334152 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: 4.51
• LOG S: -5.46
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 5