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

• ChemBase编号: 653458
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)C)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)C2(N1C)CCN(CC2)CC(C)(C)C
• InChI: InChI=1S/C21H31N3O2/c1-20(2,3)16-23-14-11-21(12-15-23)18(25)24(19(26)22(21)4)13-10-17-8-6-5-7-9-17/h5-9H,10-16H2,1-4H3
• InChIKey: OEZGUHXUIYQZRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.48269328
• LogD (pH = 7.4): 0.84503496
• Log P: 2.8875232
• 摩尔折射率: 103.8403 cm^3
• 极化性: 40.43702 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.71
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5