3-[(4-methoxyphenyl)methyl]-1-methyl-8-{[4-(2-methylphenyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 679845
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(c2c(C)cccc2)cc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)c1ccccc1C)C
• InChI: InChI=1S/C30H33N3O3/c1-22-6-4-5-7-27(22)25-12-8-23(9-13-25)20-32-18-16-30(17-19-32)28(34)33(29(35)31(30)2)21-24-10-14-26(36-3)15-11-24/h4-15H,16-21H2,1-3H3
• InChIKey: UGBFFNORZKQQGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-{[4-(2-methylphenyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-{[4-(2-methylphenyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-methyl-8-[(2'-methyl-4-biphenylyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.537852
• LogD (pH = 7.4): 3.1610134
• Log P: 4.7040067
• 摩尔折射率: 142.1962 cm^3
• 极化性: 56.07424 Å^3
• 极化表面积: 53.09 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: 4.6
• LOG S: -5.77
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5