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

• ChemBase编号: 405235
• 分子式: C25H34N4O5
• 平均质量: 470.56126
• 单一同位素质量: 470.25292021
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)COC)CC2)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(o1)COC)CCCc1cccnc1
• InChI: InChI=1S/C25H34N4O5/c1-32-16-15-29-24(31)28(12-4-6-20-5-3-11-26-17-20)23(30)25(29)9-13-27(14-10-25)18-21-7-8-22(34-21)19-33-2/h3,5,7-8,11,17H,4,6,9-10,12-16,18-19H2,1-2H3
• InChIKey: MBUKRJHUZLXRSG-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-[3-(pyridin-3-yl)propyl]-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-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-{[5-(methoxymethyl)-2-furyl]methyl}-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6471477
• LogD (pH = 7.4): 0.21694674
• Log P: 1.0256376
• 摩尔折射率: 127.6337 cm^3
• 极化性: 49.25392 Å^3
• 极化表面积: 88.35 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.89
• 极化表面积: 88.35 Å^2
• 可自由旋转的化学键: 9