N-[(1R,3R)-3-aminocyclopentyl]-6-(4-methoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 656381
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(c(=O)[nH]c(cc1)c1ccc(cc1)OC)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(=O)[nH]1)C(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C18H21N3O3/c1-24-14-6-2-11(3-7-14)16-9-8-15(18(23)21-16)17(22)20-13-5-4-12(19)10-13/h2-3,6-9,12-13H,4-5,10,19H2,1H3,(H,20,22)(H,21,23)/t12-,13-/m1/s1
• InChIKey: DXFKLPPNRBVAAX-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-6-(4-methoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-6-(4-methoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.366558
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.0679555
• LogD (pH = 7.4): -2.4896054
• Log P: -0.52542645
• Molar Refractivity: 92.6814 cm^3
• Polarizability: 35.177746 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.19
• LOG S: -3.06
• Polar Surface Area: 97.21 Å^2
• Rotatable Bonds: 4