N-[(1R,3R)-3-aminocyclopentyl]-7-methyl-4-oxo-4H-chromene-2-carboxamide

• ChemBase ID: 533340
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: c1(cc(=O)c2c(o1)cc(cc2)C)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1cc(=O)c2c(o1)cc(cc2)C
• InChI: InChI=1S/C16H18N2O3/c1-9-2-5-12-13(19)8-15(21-14(12)6-9)16(20)18-11-4-3-10(17)7-11/h2,5-6,8,10-11H,3-4,7,17H2,1H3,(H,18,20)/t10-,11-/m1/s1
• InChIKey: QCVUMEYALLIFKS-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-7-methyl-4-oxo-4H-chromene-2-carboxamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-7-methyl-4-oxochromene-2-carboxamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-7-methyl-4-oxo-4H-chromene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.076935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9950359
• LogD (pH = 7.4): -1.3007314
• Log P: 1.0155694
• Molar Refractivity: 80.0501 cm^3
• Polarizability: 30.434626 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.27
• LOG S: -2.83
• Polar Surface Area: 85.33 Å^2
• Rotatable Bonds: 2