8-(furan-3-ylmethyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 854907
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cocc1)CC2)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cocc1)Cc1cccnc1
• InChI: InChI=1S/C21H26N4O4/c1-28-12-10-25-20(27)24(15-17-3-2-7-22-13-17)19(26)21(25)5-8-23(9-6-21)14-18-4-11-29-16-18/h2-4,7,11,13,16H,5-6,8-10,12,14-15H2,1H3
• InChIKey: LWKNLRUHUXZGJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(furan-3-ylmethyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(furan-3-ylmethyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-furylmethyl)-1-(2-methoxyethyl)-3-(3-pyridinylmethyl)-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): -2.1217718
• LogD (pH = 7.4): -0.27695006
• Log P: 0.57662874
• 摩尔折射率: 106.9556 cm^3
• 极化性: 41.19779 Å^3
• 极化表面积: 79.12 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: 0.5
• LOG S: -1.14
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 6