[(3R,4R)-1-[5-(methoxymethyl)furan-2-carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 321480
• Molecular Formular: C17H26N2O5
• Molecular Mass: 338.39874
• Monoisotopic Mass: 338.18417194
• SMILES: N1(C(=O)c2oc(cc2)COC)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C17H26N2O5/c1-22-12-15-2-3-16(24-15)17(21)19-9-13(14(10-19)11-20)8-18-4-6-23-7-5-18/h2-3,13-14,20H,4-12H2,1H3/t13-,14-/m1/s1
• InChIKey: DHKPPVYBBZAEOR-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-[5-(methoxymethyl)furan-2-carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-[5-(methoxymethyl)furan-2-carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-[5-(methoxymethyl)-2-furoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417322
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.580131
• LogD (pH = 7.4): -1.1928295
• Log P: -1.0369918
• Molar Refractivity: 89.7106 cm^3
• Polarizability: 34.274864 Å^3
• Polar Surface Area: 75.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.29
• LOG S: -1.88
• Polar Surface Area: 75.38 Å^2
• Rotatable Bonds: 6