6-(2-oxo-2H-chromene-3-carbonyl)-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 837393
• 分子式: C24H22N2O4
• 平均质量: 402.44248
• 单一同位素质量: 402.15795719
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)N1CCC2(C(C2)C(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cc2ccccc2oc1=O)Nc1ccccc1
• InChI: InChI=1S/C24H22N2O4/c27-21(25-17-7-2-1-3-8-17)19-15-24(19)10-12-26(13-11-24)22(28)18-14-16-6-4-5-9-20(16)30-23(18)29/h1-9,14,19H,10-13,15H2,(H,25,27)
• InChIKey: ODSOLWIQUCNDLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-oxo-2H-chromene-3-carbonyl)-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(2-oxochromene-3-carbonyl)-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2-oxo-2H-chromen-3-yl)carbonyl]-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.012866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6417649
• LogD (pH = 7.4): 2.6417649
• Log P: 2.641765
• 摩尔折射率: 113.1192 cm^3
• 极化性: 42.818775 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: 1.51
• LOG S: -5.45
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3