N-(furan-2-ylmethyl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-2-carboxamide

• ChemBase ID: 780928
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: N1(c2cc(C(=O)NCc3occc3)ncc2)C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)c1ccnc(c1)C(=O)NCc1ccco1
• InChI: InChI=1S/C15H17N3O3/c19-12-4-6-18(10-12)11-3-5-16-14(8-11)15(20)17-9-13-2-1-7-21-13/h1-3,5,7-8,12,19H,4,6,9-10H2,(H,17,20)/t12-/m1/s1
• InChIKey: MSSRPRWDMHYYOW-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-2-carboxamide
• Synonyms: N-(2-furylmethyl)-4-[(3R)-3-hydroxy-1-pyrrolidinyl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.221126
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.306079
• LogD (pH = 7.4): 0.36578017
• Log P: 0.36660355
• Molar Refractivity: 77.7952 cm^3
• Polarizability: 29.003338 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.83
• LOG S: -1.04
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 4