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

• ChemBase编号: 669265
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)OC)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCC2(CC1)C(=O)N(C(=O)N2CC(C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C27H35N3O4/c1-20(2)17-30-26(32)29(19-22-7-11-24(34-4)12-8-22)25(31)27(30)13-15-28(16-14-27)18-21-5-9-23(33-3)10-6-21/h5-12,20H,13-19H2,1-4H3
• InChIKey: WUPSWQGAWSCPQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,8-bis[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3,8-bis[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3,8-bis(4-methoxybenzyl)-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): 0.7774785
• LogD (pH = 7.4): 2.533191
• Log P: 3.6299918
• 摩尔折射率: 132.2262 cm^3
• 极化性: 51.377945 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.89
• LOG S: -3.72
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5