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

• ChemBase编号: 414811
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(nc1C)cccc3)CC2)C)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C26H29N5O2/c1-19-23(28-22-11-7-6-10-21(22)27-19)18-30-16-13-26(14-17-30)24(32)31(25(33)29(26)2)15-12-20-8-4-3-5-9-20/h3-11H,12-18H2,1-2H3
• InChIKey: KIOCHVFLGCPOOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[(3-methylquinoxalin-2-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-[(3-methylquinoxalin-2-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-8-[(3-methyl-2-quinoxalinyl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.33952856
• LogD (pH = 7.4): 2.0470703
• Log P: 2.528367
• 摩尔折射率: 125.7723 cm^3
• 极化性: 50.16138 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.69
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5