3-{1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl}pyridine

• ChemBase ID: 671579
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: N1(C(=O)[C@H]2OCCC2)CC(C1)c1cnccc1
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)[C@@H]1CCCO1
• InChI: InChI=1S/C13H16N2O2/c16-13(12-4-2-6-17-12)15-8-11(9-15)10-3-1-5-14-7-10/h1,3,5,7,11-12H,2,4,6,8-9H2/t12-/m0/s1
• InChIKey: RNJXGJAVPKVOCX-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl}pyridine
• IUPAC Traditional name: 3-{1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl}pyridine
• Synonyms: 3-{1-[(2S)-tetrahydro-2-furanylcarbonyl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.941183
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.059963282
• LogD (pH = 7.4): 0.14338182
• Log P: 0.14458592
• Molar Refractivity: 63.2499 cm^3
• Polarizability: 24.610895 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.56
• LOG S: -0.43
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2