N-[(1R,3R)-3-aminocyclopentyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 317985
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C12H17N3O2/c1-7-2-5-10(11(16)14-7)12(17)15-9-4-3-8(13)6-9/h2,5,8-9H,3-4,6,13H2,1H3,(H,14,16)(H,15,17)/t8-,9-/m1/s1
• InChIKey: JWFNWNRJDMXLPT-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.8240795
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.0072246
• LogD (pH = 7.4): -3.4511106
• Log P: -1.3448179
• Molar Refractivity: 66.3542 cm^3
• Polarizability: 24.848017 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: -1.37
• LOG S: -1.06
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 2