2-(2,3-difluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 470787
• Molecular Formular: C19H27F2N3O2
• Molecular Mass: 367.4333864
• Monoisotopic Mass: 367.20713356
• SMILES: N1(C(=O)Cc2c(c(F)ccc2)F)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H27F2N3O2/c1-22-5-7-23(8-6-22)10-15-11-24(12-16(15)13-25)18(26)9-14-3-2-4-17(20)19(14)21/h2-4,15-16,25H,5-13H2,1H3/t15-,16-/m1/s1
• InChIKey: DCOZUKBXFUSOLY-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-difluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2,3-difluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
• Synonyms: {(3R*,4R*)-1-[(2,3-difluorophenyl)acetyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.45506
• LogD (pH = 7.4): -0.70622927
• Log P: 0.43817294
• Molar Refractivity: 97.3349 cm^3
• Polarizability: 37.061504 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.26
• LOG S: -2.97
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5