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

• ChemBase ID: 598620
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-2-oxo-1H-quinoline-3-carboxamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-2-oxo-1,2-dihydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.773407
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.62935
• LogD (pH = 7.4): -2.0801811
• Log P: 0.3894264
• Molar Refractivity: 77.769 cm^3
• Polarizability: 29.206163 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.12
• LOG S: -2.39
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 2