[(3R,4R)-1-(3-fluoropyridin-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 321354
• Molecular Formular: C16H25FN4O
• Molecular Mass: 308.3943032
• Monoisotopic Mass: 308.20123966
• SMILES: N1(c2ncccc2F)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)c1ncccc1F
• InChI: InChI=1S/C16H25FN4O/c1-19-5-7-20(8-6-19)9-13-10-21(11-14(13)12-22)16-15(17)3-2-4-18-16/h2-4,13-14,22H,5-12H2,1H3/t13-,14-/m1/s1
• InChIKey: ROWLLMVKDPXOIF-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417401
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3692317
• LogD (pH = 7.4): -0.6008261
• Log P: 0.5021422
• Molar Refractivity: 86.7805 cm^3
• Polarizability: 32.711185 Å^3
• Polar Surface Area: 42.84 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: -0.52
• LOG S: 0.003
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 4