1-(2-methoxyethyl)-8-{[5-(methoxymethyl)furan-2-yl]methyl}-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 451785
• 分子式: C18H27N3O5
• 平均质量: 365.42408
• 单一同位素质量: 365.19507098
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)COC)CC2)CCOC)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(o1)COC)C
• InChI: InChI=1S/C18H27N3O5/c1-19-16(22)18(21(17(19)23)10-11-24-2)6-8-20(9-7-18)12-14-4-5-15(26-14)13-25-3/h4-5H,6-13H2,1-3H3
• InChIKey: YUHRAMZGHFMYSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-{[5-(methoxymethyl)furan-2-yl]methyl}-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-{[5-(methoxymethyl)furan-2-yl]methyl}-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-{[5-(methoxymethyl)-2-furyl]methyl}-3-methyl-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): -2.794723
• LogD (pH = 7.4): -1.0217528
• Log P: -0.21439295
• 摩尔折射率: 95.822 cm^3
• 极化性: 36.919155 Å^3
• 极化表面积: 75.46 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: 6
• 质子供体: 0
• Log P: 0.05
• LOG S: -1.03
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 5