N-(3,5-dimethylphenyl)-6-[2-(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 328286
• 分子式: C28H30N2O4
• 平均质量: 458.5488
• 单一同位素质量: 458.22055745
• SMILES: C12(C(C1)C(=O)Nc1cc(cc(c1)C)C)CCN(C(=O)Cc1c3c(oc(=O)c1)cc(cc3)C)CC2
• Canonical SMILES: Cc1cc(cc(c1)C)NC(=O)C1CC21CCN(CC2)C(=O)Cc1cc(=O)oc2c1ccc(c2)C
• InChI: InChI=1S/C28H30N2O4/c1-17-4-5-22-20(15-26(32)34-24(22)13-17)14-25(31)30-8-6-28(7-9-30)16-23(28)27(33)29-21-11-18(2)10-19(3)12-21/h4-5,10-13,15,23H,6-9,14,16H2,1-3H3,(H,29,33)
• InChIKey: UGVHVJWRXXESFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-6-[2-(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-6-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,5-dimethylphenyl)-6-[(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.041357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0185075
• LogD (pH = 7.4): 4.0185075
• Log P: 4.0185075
• 摩尔折射率: 132.7169 cm^3
• 极化性: 49.949104 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -6.79
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4