3-[(4-methoxyphenyl)methyl]-8-[3-(5-methylfuran-2-yl)butyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 331109
• 分子式: C28H39N3O4
• 平均质量: 481.62696
• 单一同位素质量: 481.29405674
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(c1oc(cc1)C)C)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)CCC(c1ccc(o1)C)C)CC(C)C
• InChI: InChI=1S/C28H39N3O4/c1-20(2)18-31-27(33)30(19-23-7-9-24(34-5)10-8-23)26(32)28(31)13-16-29(17-14-28)15-12-21(3)25-11-6-22(4)35-25/h6-11,20-21H,12-19H2,1-5H3
• InChIKey: GMNXFTLXYXQVBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-8-[3-(5-methylfuran-2-yl)butyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-8-[3-(5-methylfuran-2-yl)butyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-(4-methoxybenzyl)-8-[3-(5-methyl-2-furyl)butyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7544693
• LogD (pH = 7.4): 2.3130138
• Log P: 3.9897664
• 摩尔折射率: 137.2852 cm^3
• 极化性: 52.94335 Å^3
• 极化表面积: 66.23 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: 4.56
• LOG S: -5.42
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 7