(3S,4S)-N-(3,4-difluorophenyl)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 451161
• Molecular Formular: C16H22F2N4O2
• Molecular Mass: 340.3682864
• Monoisotopic Mass: 340.1710824
• SMILES: N1(C(=O)Nc2cc(c(cc2)F)F)C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H22F2N4O2/c1-20-4-6-21(7-5-20)14-9-22(10-15(14)23)16(24)19-11-2-3-12(17)13(18)8-11/h2-3,8,14-15,23H,4-7,9-10H2,1H3,(H,19,24)/t14-,15-/m0/s1
• InChIKey: WVIKNMULJGIFDI-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-N-(3,4-difluorophenyl)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-N-(3,4-difluorophenyl)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
• Synonyms: (3S*,4S*)-N-(3,4-difluorophenyl)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.095178
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6235731
• LogD (pH = 7.4): 0.12430796
• Log P: 0.73383796
• Molar Refractivity: 87.5568 cm^3
• Polarizability: 32.72881 Å^3
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.63
• LOG S: -2.45
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 2