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

• ChemBase编号: 517310
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(c1oc(cc1)C)C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)CCC(c1ccc(o1)C)C)C
• InChI: InChI=1S/C25H33N3O4/c1-18(22-10-5-19(2)32-22)11-14-27-15-12-25(13-16-27)23(29)28(24(30)26(25)3)17-20-6-8-21(31-4)9-7-20/h5-10,18H,11-17H2,1-4H3
• InChIKey: SZRIOSIHLQKJQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-[3-(5-methylfuran-2-yl)butyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-[3-(5-methylfuran-2-yl)butyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-methyl-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): -0.5024662
• LogD (pH = 7.4): 1.041628
• Log P: 2.7454631
• 摩尔折射率: 123.541 cm^3
• 极化性: 47.424847 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.73
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6