(3S,4S)-4-(4,4-difluoropiperidin-1-yl)-1-{[2-(furan-2-yl)phenyl]methyl}pyrrolidin-3-ol

• ChemBase ID: 614482
• Molecular Formular: C20H24F2N2O2
• Molecular Mass: 362.4135664
• Monoisotopic Mass: 362.18058446
• SMILES: N1(C[C@H](N2CCC(CC2)(F)F)[C@H](C1)O)Cc1c(c2occc2)cccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCC(CC1)(F)F)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C20H24F2N2O2/c21-20(22)7-9-24(10-8-20)17-13-23(14-18(17)25)12-15-4-1-2-5-16(15)19-6-3-11-26-19/h1-6,11,17-18,25H,7-10,12-14H2/t17-,18-/m0/s1
• InChIKey: CBLFCZNOXBSNOX-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(4,4-difluoropiperidin-1-yl)-1-{[2-(furan-2-yl)phenyl]methyl}pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(4,4-difluoropiperidin-1-yl)-1-{[2-(furan-2-yl)phenyl]methyl}pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-(4,4-difluoro-1-piperidinyl)-1-[2-(2-furyl)benzyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23442957
• LogD (pH = 7.4): 1.4649928
• Log P: 2.9683902
• Molar Refractivity: 95.4132 cm^3
• Polarizability: 38.14846 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -2.02
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 4