[(2S,4R,5R)-4-({[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol

• ChemBase ID: 698005
• Molecular Formular: C21H24F2N4O
• Molecular Mass: 386.4382664
• Monoisotopic Mass: 386.19181785
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNCc1nc2c([nH]1)cc(cc2)F)c1c(F)cccc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNCc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C21H24F2N4O/c1-27-15(12-28)8-13(21(27)16-4-2-3-5-17(16)23)10-24-11-20-25-18-7-6-14(22)9-19(18)26-20/h2-7,9,13,15,21,24,28H,8,10-12H2,1H3,(H,25,26)/t13-,15+,21-/m1/s1
• InChIKey: KAGIQIWZTXEMMZ-VWVPQACVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R,5R)-4-({[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R,5R)-4-({[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]amino}methyl)-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol
• Synonyms: [(2S*,4R*,5R*)-4-({[(6-fluoro-1H-benzimidazol-2-yl)methyl]amino}methyl)-5-(2-fluorophenyl)-1-methyl-2-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.088173
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9010991
• LogD (pH = 7.4): 0.81989217
• Log P: 2.4147234
• Molar Refractivity: 103.7909 cm^3
• Polarizability: 41.212345 Å^3
• Polar Surface Area: 64.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.39
• LOG S: -2.94
• Polar Surface Area: 64.18 Å^2
• Rotatable Bonds: 6