N-{[(3S,4S)-3-hydroxy-1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]methyl}pyrrolidine-1-carboxamide

• ChemBase ID: 552981
• Molecular Formular: C17H25N3O5
• Molecular Mass: 351.3975
• Monoisotopic Mass: 351.17942092
• SMILES: N1(C(=O)c2oc(cc2)OC)C[C@H]([C@H](CNC(=O)N2CCCC2)CC1)O
• Canonical SMILES: COc1ccc(o1)C(=O)N1CC[C@H]([C@@H](C1)O)CNC(=O)N1CCCC1
• InChI: InChI=1S/C17H25N3O5/c1-24-15-5-4-14(25-15)16(22)20-9-6-12(13(21)11-20)10-18-17(23)19-7-2-3-8-19/h4-5,12-13,21H,2-3,6-11H2,1H3,(H,18,23)/t12-,13+/m0/s1
• InChIKey: LRVXOMKJHPOVNE-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-3-hydroxy-1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]methyl}pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-{[(3S,4S)-3-hydroxy-1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]methyl}pyrrolidine-1-carboxamide
• Synonyms: N-{[(3S*,4S*)-3-hydroxy-1-(5-methoxy-2-furoyl)piperidin-4-yl]methyl}pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2117815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7600133
• LogD (pH = 7.4): -0.7600131
• Log P: -0.76001304
• Molar Refractivity: 89.9546 cm^3
• Polarizability: 34.44816 Å^3
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.63
• LOG S: -2.3
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 4