6-(4-oxo-4H-chromene-2-carbonyl)-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 381035
• 分子式: C24H22N2O4
• 平均质量: 402.44248
• 单一同位素质量: 402.15795719
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)N1CCC2(C(C2)C(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)N1CCC2(CC1)CC2C(=O)Nc1ccccc1
• InChI: InChI=1S/C24H22N2O4/c27-19-14-21(30-20-9-5-4-8-17(19)20)23(29)26-12-10-24(11-13-26)15-18(24)22(28)25-16-6-2-1-3-7-16/h1-9,14,18H,10-13,15H2,(H,25,28)
• InChIKey: QRDIQLYNMPOJHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-oxo-4H-chromene-2-carbonyl)-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(4-oxochromene-2-carbonyl)-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(4-oxo-4H-chromen-2-yl)carbonyl]-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.757874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5682693
• LogD (pH = 7.4): 2.5682693
• Log P: 2.5682695
• 摩尔折射率: 114.0897 cm^3
• 极化性: 42.731224 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -5.58
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3