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

• ChemBase编号: 464694
• 分子式: C29H36N4O2
• 平均质量: 472.62174
• 单一同位素质量: 472.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cn(c2c1cccc2)C)CCc1ccccc1)C
• InChI: InChI=1S/C29H36N4O2/c1-22(2)19-32-27(34)29(33(28(32)35)16-13-23-9-5-4-6-10-23)14-17-31(18-15-29)21-24-20-30(3)26-12-8-7-11-25(24)26/h4-12,20,22H,13-19,21H2,1-3H3
• InChIKey: CUJOLJXGYLAIBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-methyl-1H-indol-3-yl)methyl]-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1-methylindol-3-yl)methyl]-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-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): 1.2597482
• LogD (pH = 7.4): 2.737456
• Log P: 4.5564337
• 摩尔折射率: 140.038 cm^3
• 极化性: 55.18161 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: 4.84
• LOG S: -6.04
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 6