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

• ChemBase编号: 493643
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(c1oc(cc1)C)C)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CCC(c1ccc(o1)C)C)CCc1ccccc1
• InChI: InChI=1S/C27H37N3O4/c1-21(24-10-9-22(2)34-24)11-15-28-17-13-27(14-18-28)25(31)29(26(32)30(27)19-20-33-3)16-12-23-7-5-4-6-8-23/h4-10,21H,11-20H2,1-3H3
• InChIKey: ZZKMFLIDZQBZGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-[3-(5-methylfuran-2-yl)butyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-[3-(5-methylfuran-2-yl)butyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-[3-(5-methyl-2-furyl)butyl]-3-(2-phenylethyl)-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): -0.09047659
• LogD (pH = 7.4): 1.4680684
• Log P: 3.14482
• 摩尔折射率: 132.8763 cm^3
• 极化性: 51.12237 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.79
• LOG S: -5.2
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 9