(5R)-5-[6-methyl-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl]pyrrolidin-2-one

• ChemBase ID: 439985
• Molecular Formular: C22H21N5O3
• Molecular Mass: 403.43384
• Monoisotopic Mass: 403.16443956
• SMILES: c1(nc(on1)c1ccccc1)c1c2c(CN(C(=O)[C@@H]3NC(=O)CC3)CC2)cnc1C
• Canonical SMILES: O=C1CC[C@@H](N1)C(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C22H21N5O3/c1-13-19(20-25-21(30-26-20)14-5-3-2-4-6-14)16-9-10-27(12-15(16)11-23-13)22(29)17-7-8-18(28)24-17/h2-6,11,17H,7-10,12H2,1H3,(H,24,28)/t17-/m1/s1
• InChIKey: TXQVTCZOLCNTHA-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-5-[6-methyl-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl]pyrrolidin-2-one
• IUPAC Traditional name: (5R)-5-[6-methyl-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]pyrrolidin-2-one
• Synonyms: (5R)-5-{[6-methyl-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-2,7-naphthyridin-2(1H)-yl]carbonyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.072131
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7444913
• LogD (pH = 7.4): 1.7674533
• Log P: 1.7678403
• Molar Refractivity: 131.189 cm^3
• Polarizability: 42.560097 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.66
• LOG S: -2.71
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 3