N-[4-(furan-2-yl)phenyl]-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

• ChemBase编号: 318986
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Nc1ccc(c3occc3)cc1)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C20H23N3O4/c1-22-14-20(27-19(22)25)9-3-11-23(12-10-20)18(24)21-16-7-5-15(6-8-16)17-4-2-13-26-17/h2,4-8,13H,3,9-12,14H2,1H3,(H,21,24)
• InChIKey: UGCQFDJTFFTVTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)phenyl]-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• IUPAC传统名: N-[4-(furan-2-yl)phenyl]-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• 别名: N-[4-(2-furyl)phenyl]-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.050637
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1748328
• LogD (pH = 7.4): 2.1748319
• Log P: 2.1748328
• 摩尔折射率: 100.8293 cm^3
• 极化性: 39.339386 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.13
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2