N-[(1R,3R)-3-aminocyclopentyl]-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 598620
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C15H17N3O2/c16-10-5-6-11(8-10)17-14(19)12-7-9-3-1-2-4-13(9)18-15(12)20/h1-4,7,10-11H,5-6,8,16H2,(H,17,19)(H,18,20)/t10-,11-/m1/s1
• InChIKey: ZDRFDTICWSWDJN-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-2-oxo-1H-quinoline-3-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-2-oxo-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.773407
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.62935
• LogD (pH = 7.4): -2.0801811
• Log P: 0.3894264
• 摩尔折射率: 77.769 cm^3
• 极化性: 29.206163 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.12
• LOG S: -2.39
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 2