[(3S,4S)-1-{[5-(4-chlorophenyl)furan-2-yl]methyl}-4-(hydroxymethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 677611
• Molecular Formular: C17H20ClNO3
• Molecular Mass: 321.7986
• Monoisotopic Mass: 321.11317119
• SMILES: N1(C[C@H]([C@@H](C1)CO)CO)Cc1oc(cc1)c1ccc(cc1)Cl
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)Cc1ccc(o1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H20ClNO3/c18-15-3-1-12(2-4-15)17-6-5-16(22-17)9-19-7-13(10-20)14(8-19)11-21/h1-6,13-14,20-21H,7-11H2/t13-,14-/m0/s1
• InChIKey: GAWKKRMMCDZHDH-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,4S)-1-{[5-(4-chlorophenyl)furan-2-yl]methyl}-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3S,4S)-1-{[5-(4-chlorophenyl)furan-2-yl]methyl}-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
• Synonyms: ((3S*,4S*)-1-{[5-(4-chlorophenyl)-2-furyl]methyl}pyrrolidine-3,4-diyl)dimethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.115357
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.620054
• LogD (pH = 7.4): 0.041051645
• Log P: 1.4916598
• Molar Refractivity: 86.9541 cm^3
• Polarizability: 34.929676 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.57
• LOG S: -1.88
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 5