[(3R,4R)-4-(azepan-1-ylmethyl)-1-{[4-(difluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 348185
• Molecular Formular: C20H30F2N2O2
• Molecular Mass: 368.4612064
• Monoisotopic Mass: 368.22753465
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C20H30F2N2O2/c21-20(22)26-19-7-5-16(6-8-19)11-24-13-17(18(14-24)15-25)12-23-9-3-1-2-4-10-23/h5-8,17-18,20,25H,1-4,9-15H2/t17-,18-/m1/s1
• InChIKey: SNVQIGBYLZOBEF-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-(azepan-1-ylmethyl)-1-{[4-(difluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-(azepan-1-ylmethyl)-1-{[4-(difluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[4-(difluoromethoxy)benzyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3242967
• LogD (pH = 7.4): -0.17478876
• Log P: 3.0329103
• Molar Refractivity: 99.6866 cm^3
• Polarizability: 38.4032 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.418184

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -3.12
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7