8-[(3,5-dimethoxyphenyl)methyl]-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 330565
• 分子式: C25H39N3O4
• 平均质量: 445.59486
• 单一同位素质量: 445.29405674
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc(cc(c1)OC)OC)CC2)CCC(C)C)CC(C)C
• Canonical SMILES: COc1cc(CN2CCC3(CC2)N(CCC(C)C)C(=O)N(C3=O)CC(C)C)cc(c1)OC
• InChI: InChI=1S/C25H39N3O4/c1-18(2)7-10-28-24(30)27(16-19(3)4)23(29)25(28)8-11-26(12-9-25)17-20-13-21(31-5)15-22(14-20)32-6/h13-15,18-19H,7-12,16-17H2,1-6H3
• InChIKey: SQXTYBDTQWJVIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,5-dimethoxyphenyl)methyl]-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3,5-dimethoxyphenyl)methyl]-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3,5-dimethoxybenzyl)-3-isobutyl-1-(3-methylbutyl)-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): 0.8787687
• LogD (pH = 7.4): 2.6529036
• Log P: 3.5164368
• 摩尔折射率: 126.0358 cm^3
• 极化性: 49.15599 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.28
• LOG S: -3.75
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5