(3S,4S)-1-{[5-(methoxymethyl)furan-2-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 554796
• Molecular Formular: C15H24N2O4
• Molecular Mass: 296.36206
• Monoisotopic Mass: 296.17360726
• SMILES: [C@H]1([C@H](CN(C1)Cc1oc(cc1)COC)O)N1CCOCC1
• Canonical SMILES: COCc1ccc(o1)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C15H24N2O4/c1-19-11-13-3-2-12(21-13)8-16-9-14(15(18)10-16)17-4-6-20-7-5-17/h2-3,14-15,18H,4-11H2,1H3/t14-,15-/m0/s1
• InChIKey: HHFHNQREIRDDPT-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[5-(methoxymethyl)furan-2-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{[5-(methoxymethyl)furan-2-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-{[5-(methoxymethyl)-2-furyl]methyl}-4-(4-morpholinyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184564
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.572007
• LogD (pH = 7.4): -0.81564415
• Log P: -0.17128165
• Molar Refractivity: 79.1935 cm^3
• Polarizability: 31.070751 Å^3
• Polar Surface Area: 58.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.57
• LOG S: 0.25
• Polar Surface Area: 58.31 Å^2
• Rotatable Bonds: 4