8-(2,6-dimethylhept-5-en-1-yl)-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 486355
• 分子式: C28H43N3O4
• 平均质量: 485.65872
• 单一同位素质量: 485.32535687
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(CCC=C(C)C)C)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)CC(CCC=C(C)C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C28H43N3O4/c1-22(2)8-6-9-23(3)20-29-17-14-28(15-18-29)26(32)30(27(33)31(28)16-7-19-34-4)21-24-10-12-25(35-5)13-11-24/h8,10-13,23H,6-7,9,14-21H2,1-5H3
• InChIKey: FYHUBJUCECRWLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,6-dimethylhept-5-en-1-yl)-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,6-dimethylhept-5-en-1-yl)-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,6-dimethyl-5-hepten-1-yl)-3-(4-methoxybenzyl)-1-(3-methoxypropyl)-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): 0.30089918
• LogD (pH = 7.4): 1.382779
• Log P: 3.7358885
• 摩尔折射率: 140.8619 cm^3
• 极化性: 54.452477 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.41
• LOG S: -4.87
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 10