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

• ChemBase ID: 351339
• Molecular Formular: C19H23ClN2O3
• Molecular Mass: 362.85052
• Monoisotopic Mass: 362.13972029
• SMILES: [C@H]1([C@H](CN(C1)Cc1oc(cc1)c1cc(Cl)ccc1)O)N1CCOCC1
• Canonical SMILES: Clc1cccc(c1)c1ccc(o1)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C19H23ClN2O3/c20-15-3-1-2-14(10-15)19-5-4-16(25-19)11-21-12-17(18(23)13-21)22-6-8-24-9-7-22/h1-5,10,17-18,23H,6-9,11-13H2/t17-,18-/m0/s1
• InChIKey: WIVNKBOMHHJDHM-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.18458
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.62809044
• LogD (pH = 7.4): 1.1329813
• Log P: 2.2042117
• Molar Refractivity: 97.5674 cm^3
• Polarizability: 39.484055 Å^3
• Polar Surface Area: 49.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.61
• LOG S: -2.17
• Polar Surface Area: 49.08 Å^2
• Rotatable Bonds: 4