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

• ChemBase编号: 406350
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(c2c(C)cccc2)cc1)CC(C)C)C
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)c1ccccc1C)C)C
• InChI: InChI=1S/C26H33N3O2/c1-19(2)17-29-25(31)27(4)24(30)26(29)13-15-28(16-14-26)18-21-9-11-22(12-10-21)23-8-6-5-7-20(23)3/h5-12,19H,13-18H2,1-4H3
• InChIKey: WKFSCMQNIDESEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{[4-(2-methylphenyl)phenyl]methyl}-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-methyl-8-{[4-(2-methylphenyl)phenyl]methyl}-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2447178
• LogD (pH = 7.4): 2.8895016
• Log P: 4.381508
• 摩尔折射率: 124.8646 cm^3
• 极化性: 49.495495 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 4.37
• LOG S: -5.04
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4