6-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 413439
• 分子式: C31H36N2O3
• 平均质量: 484.62914
• 单一同位素质量: 484.27259302
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(Cc1c(=O)c3c(oc1)ccc(c3)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1coc2c(c1=O)cc(cc2)C)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C31H36N2O3/c1-22-9-10-27-25(17-22)28(34)23(20-36-27)19-33-15-13-30(14-16-33)18-26(30)29(35)32-21-31(11-5-6-12-31)24-7-3-2-4-8-24/h2-4,7-10,17,20,26H,5-6,11-16,18-19,21H2,1H3,(H,32,35)
• InChIKey: JFOHWMXLPAGUEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.669476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0286145
• LogD (pH = 7.4): 4.5589476
• Log P: 4.8011317
• 摩尔折射率: 142.1473 cm^3
• 极化性: 55.147743 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.47
• LOG S: -5.39
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6