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

• ChemBase编号: 630552
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(CC(C)C)cc1)C)CC(C)C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)CC(C)C)C
• InChI: InChI=1S/C23H35N3O2/c1-17(2)14-19-6-8-20(9-7-19)16-25-12-10-23(11-13-25)21(27)26(15-18(3)4)22(28)24(23)5/h6-9,17-18H,10-16H2,1-5H3
• InChIKey: PRZKLFMIWPKSNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-8-{[4-(2-methylpropyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-(2-methylpropyl)-8-{[4-(2-methylpropyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-8-(4-isobutylbenzyl)-1-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): 0.80988646
• LogD (pH = 7.4): 2.4776921
• Log P: 3.910439
• 摩尔折射率: 113.479 cm^3
• 极化性: 44.041393 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 4.24
• LOG S: -4.29
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4