(3S,4S)-1-{[2-(furan-2-yl)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase ID: 824585
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: N1(C[C@H](N2CCN(c3ncccc3)CC2)[C@H](C1)O)Cc1c(c2occc2)cccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C24H28N4O2/c29-22-18-26(16-19-6-1-2-7-20(19)23-8-5-15-30-23)17-21(22)27-11-13-28(14-12-27)24-9-3-4-10-25-24/h1-10,15,21-22,29H,11-14,16-18H2/t21-,22-/m0/s1
• InChIKey: MVOMPUSZUWKFMB-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[2-(furan-2-yl)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{[2-(furan-2-yl)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[2-(2-furyl)benzyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184845
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.45387307
• LogD (pH = 7.4): 1.588258
• Log P: 3.0136912
• Molar Refractivity: 118.5158 cm^3
• Polarizability: 46.789165 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.01
• LOG S: -3.32
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 5