[(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 829880
• Molecular Formular: C15H22ClFN2O
• Molecular Mass: 300.7993832
• Monoisotopic Mass: 300.14046923
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1c(cc(cc1)Cl)F
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1ccc(cc1F)Cl
• InChI: InChI=1S/C15H22ClFN2O/c1-18(2)6-12-8-19(9-13(12)10-20)7-11-3-4-14(16)5-15(11)17/h3-5,12-13,20H,6-10H2,1-2H3/t12-,13-/m1/s1
• InChIKey: BEADAFYMGUKHSH-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-1-(4-chloro-2-fluorobenzyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.40143
• LogD (pH = 7.4): -0.5093729
• Log P: 1.7156351
• Molar Refractivity: 81.4927 cm^3
• Polarizability: 31.378357 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.09
• LOG S: -1.32
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5