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

• ChemBase编号: 432140
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)C)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)CC(C)C)CC(C)C
• InChI: InChI=1S/C23H35N3O3/c1-17(2)14-24-12-10-23(11-13-24)21(27)25(22(28)26(23)15-18(3)4)16-19-6-8-20(29-5)9-7-19/h6-9,17-18H,10-16H2,1-5H3
• InChIKey: SJRUBZOAIVYVGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1,8-bis(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1,8-bis(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1,8-diisobutyl-3-(4-methoxybenzyl)-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): -0.07922096
• LogD (pH = 7.4): 1.2010223
• Log P: 3.3074932
• 摩尔折射率: 114.8946 cm^3
• 极化性: 44.793274 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.37
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4