2-[5-(methoxymethyl)furan-2-carbonyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 861608
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)c2oc(cc2)COC)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C20H28N2O5/c1-25-13-16-3-4-17(27-16)18(23)21-10-8-20(14-21)7-2-9-22(19(20)24)15-5-11-26-12-6-15/h3-4,15H,2,5-14H2,1H3
• InChIKey: ZVBFUSLIQDFANB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(methoxymethyl)furan-2-carbonyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[5-(methoxymethyl)furan-2-carbonyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[5-(methoxymethyl)-2-furoyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.040355943
• LogD (pH = 7.4): 0.040357858
• Log P: 0.040357884
• 摩尔折射率: 99.8537 cm^3
• 极化性: 38.137516 Å^3
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.27
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 4