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

• ChemBase编号: 585422
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(nc1C)cccc3)CC2)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nc2ccccc2nc1C)C
• InChI: InChI=1S/C26H29N5O3/c1-18-23(28-22-7-5-4-6-21(22)27-18)17-30-14-12-26(13-15-30)24(32)31(25(33)29(26)2)16-19-8-10-20(34-3)11-9-19/h4-11H,12-17H2,1-3H3
• InChIKey: MIJMJIYJAMKXBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.10680379
• LogD (pH = 7.4): 1.6007378
• Log P: 2.0820346
• 摩尔折射率: 127.4805 cm^3
• 极化性: 50.825684 Å^3
• 极化表面积: 78.87 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: 6
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.85
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4