(2R)-N-{2-[(pyridin-3-yl)amino]ethyl}oxolane-2-carboxamide

• ChemBase ID: 436152
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: C(=O)([C@@H]1OCCC1)NCCNc1cnccc1
• Canonical SMILES: O=C([C@H]1CCCO1)NCCNc1cccnc1
• InChI: InChI=1S/C12H17N3O2/c16-12(11-4-2-8-17-11)15-7-6-14-10-3-1-5-13-9-10/h1,3,5,9,11,14H,2,4,6-8H2,(H,15,16)/t11-/m1/s1
• InChIKey: BRWDDENXQHYTSH-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-{2-[(pyridin-3-yl)amino]ethyl}oxolane-2-carboxamide
• IUPAC Traditional name: (2R)-N-[2-(pyridin-3-ylamino)ethyl]oxolane-2-carboxamide
• Synonyms: (2R)-N-[2-(pyridin-3-ylamino)ethyl]tetrahydrofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.983614
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.58263934
• LogD (pH = 7.4): -0.31153578
• Log P: -0.30615348
• Molar Refractivity: 65.2282 cm^3
• Polarizability: 24.649954 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.96
• LOG S: -0.55
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5