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

• ChemBase ID: 500331
• Molecular Formular: C19H27F2N3O3
• Molecular Mass: 383.4327864
• Monoisotopic Mass: 383.20204818
• SMILES: N1(C(=O)COc2c(cc(cc2)F)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)COc1ccc(cc1F)F
• InChI: InChI=1S/C19H27F2N3O3/c1-22-4-6-23(7-5-22)9-14-10-24(11-15(14)12-25)19(26)13-27-18-3-2-16(20)8-17(18)21/h2-3,8,14-15,25H,4-7,9-13H2,1H3/t14-,15-/m1/s1
• InChIKey: AXWKCMPREOAIDZ-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.388155
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.772496
• LogD (pH = 7.4): -1.0236653
• Log P: 0.1207367
• Molar Refractivity: 98.5751 cm^3
• Polarizability: 37.786304 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.47
• LOG S: -2.9
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 6