N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 440164
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cc(=O)n(c2c1cccc2)C)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C23H24N2O3/c1-25-20-12-6-5-10-17(20)18(14-22(25)26)23(27)24-19-11-7-13-21(19)28-15-16-8-3-2-4-9-16/h2-6,8-10,12,14,19,21H,7,11,13,15H2,1H3,(H,24,27)/t19-,21-/m1/s1
• InChIKey: COVHZXNALARVPO-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-methyl-2-oxoquinoline-4-carboxamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.158467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0164263
• LogD (pH = 7.4): 3.016427
• Log P: 3.016427
• 摩尔折射率: 108.2517 cm^3
• 极化性: 41.637554 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.52
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5