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

• ChemBase编号: 500055
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)C
• InChI: InChI=1S/C21H31N3O3/c1-20(2,3)15-23-12-10-21(11-13-23)18(25)24(19(26)22(21)4)14-16-6-8-17(27-5)9-7-16/h6-9H,10-15H2,1-5H3
• InChIKey: GDGPQKSKOWZFTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,2-dimethylpropyl)-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,2-dimethylpropyl)-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,2-dimethylpropyl)-3-(4-methoxybenzyl)-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9290257
• LogD (pH = 7.4): 0.39870262
• Log P: 2.4411907
• 摩尔折射率: 105.5485 cm^3
• 极化性: 41.111973 Å^3
• 极化表面积: 53.09 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.87
• 极化表面积: 53.09 Å^2