3-(3,4-difluorophenyl)-1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase ID: 713785
• Molecular Formular: C18H26F2N2O2
• Molecular Mass: 340.4080464
• Monoisotopic Mass: 340.19623452
• SMILES: N1(C(=O)CCc2cc(c(cc2)F)F)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CCc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C18H26F2N2O2/c1-3-21(2)9-14-10-22(11-15(14)12-23)18(24)7-5-13-4-6-16(19)17(20)8-13/h4,6,8,14-15,23H,3,5,7,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: CHSTWSATOGMTDF-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-difluorophenyl)-1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3,4-difluorophenyl)-1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• Synonyms: ((3R*,4R*)-1-[3-(3,4-difluorophenyl)propanoyl]-4-{[ethyl(methyl)amino]methyl}-3-pyrrolidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41734
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9873062
• LogD (pH = 7.4): -0.68609935
• Log P: 1.39243
• Molar Refractivity: 90.6344 cm^3
• Polarizability: 34.417107 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.45
• LOG S: -2.92
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7