(2R)-2-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidine

• ChemBase ID: 393613
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c12c(noc2CCN(C1)C(=O)[C@@H]1NCCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1cccc2c1cccc2)[C@H]1CCCN1
• InChI: InChI=1S/C21H21N3O2/c25-21(18-9-4-11-22-18)24-12-10-19-17(13-24)20(23-26-19)16-8-3-6-14-5-1-2-7-15(14)16/h1-3,5-8,18,22H,4,9-13H2/t18-/m1/s1
• InChIKey: AARMTGXCOZJHQP-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidine
• IUPAC Traditional name: (2R)-2-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidine
• Synonyms: 3-(1-naphthyl)-5-D-prolyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.82090616
• LogD (pH = 7.4): 0.028170854
• Log P: 2.3860273
• Molar Refractivity: 100.2464 cm^3
• Polarizability: 40.819244 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -3.51
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 2