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

• ChemBase编号: 355466
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)OC)OC)CC(C)C)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)C
• InChI: InChI=1S/C21H31N3O4/c1-15(2)13-24-20(26)22(3)19(25)21(24)8-10-23(11-9-21)14-16-6-7-17(27-4)18(12-16)28-5/h6-7,12,15H,8-11,13-14H2,1-5H3
• InChIKey: WKVPWGNHZVVTPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3,4-dimethoxybenzyl)-1-isobutyl-3-methyl-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): -0.7309362
• LogD (pH = 7.4): 1.0431981
• Log P: 1.9055187
• 摩尔折射率: 107.6136 cm^3
• 极化性: 41.802044 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -1.72
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3