N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-chloro-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 827301
• Molecular Formular: C14H17ClN2O2
• Molecular Mass: 280.74998
• Monoisotopic Mass: 280.09785547
• SMILES: c1(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C14H17ClN2O2/c15-11-6-9(7-16-14(11)19)13(18)17-12-5-4-8-2-1-3-10(8)12/h6-8,10,12H,1-5H2,(H,16,19)(H,17,18)/t8-,10-,12-/m0/s1
• InChIKey: CYQAJFWCOZIQRC-PEXQALLHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-chloro-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-chloro-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-chloro-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.243556
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5169008
• LogD (pH = 7.4): 1.5114988
• Log P: 1.5169715
• Molar Refractivity: 73.7869 cm^3
• Polarizability: 28.148485 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.91
• LOG S: -2.02
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 2