N-(oxan-4-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 325312
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: N1(C(=O)CC(C(=O)NC2CCOCC2)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NC1CCOCC1
• InChI: InChI=1S/C16H21N3O3/c20-15-9-13(16(21)18-14-3-7-22-8-4-14)11-19(15)10-12-1-5-17-6-2-12/h1-2,5-6,13-14H,3-4,7-11H2,(H,18,21)
• InChIKey: LGTBNVCJBPMBCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-4-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-(oxan-4-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: 5-oxo-1-(4-pyridinylmethyl)-N-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.204341
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2021649
• LogD (pH = 7.4): -1.0941806
• Log P: -1.092561
• Molar Refractivity: 80.8906 cm^3
• Polarizability: 31.367538 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.45
• LOG S: -0.18
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4