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

• ChemBase编号: 381121
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCc1ccccc1)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cn(c2c1cccc2)C)CCc1ccccc1
• InChI: InChI=1S/C27H32N4O2/c1-3-30-25(32)27(31(26(30)33)16-13-21-9-5-4-6-10-21)14-17-29(18-15-27)20-22-19-28(2)24-12-8-7-11-23(22)24/h4-12,19H,3,13-18,20H2,1-2H3
• InChIKey: VRYWLUFQNCHTJQ-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-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-8-[(1-methylindol-3-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-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): 0.37225297
• LogD (pH = 7.4): 1.8499609
• Log P: 3.6689384
• 摩尔折射率: 131.0424 cm^3
• 极化性: 51.491066 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: 3.91
• LOG S: -5.53
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 5