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

• ChemBase编号: 356415
• 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)CCc1ccccc1)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)Cc1cn(c2c1cccc2)C)CCc1ccccc1)C
• InChI: InChI=1S/C28H34N4O2/c1-21(2)32-26(33)28(31(27(32)34)16-13-22-9-5-4-6-10-22)14-17-30(18-15-28)20-23-19-29(3)25-12-8-7-11-24(23)25/h4-12,19,21H,13-18,20H2,1-3H3
• InChIKey: CUCAJFPUODCLQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-methyl-1H-indol-3-yl)methyl]-1-(2-phenylethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-8-[(1-methylindol-3-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-8-[(1-methyl-1H-indol-3-yl)methyl]-1-(2-phenylethyl)-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): 0.788828
• LogD (pH = 7.4): 2.266536
• Log P: 4.0855136
• 摩尔折射率: 135.4612 cm^3
• 极化性: 53.33628 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: 4.22
• LOG S: -5.93
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 5