2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 470958
• Molecular Formular: C21H24F2N2O
• Molecular Mass: 358.4248664
• Monoisotopic Mass: 358.18566984
• SMILES: N1(C(=O)Cc2c(ccc(c2)F)F)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1cc(F)ccc1F
• InChI: InChI=1S/C21H24F2N2O/c1-14-4-6-15(7-5-14)18-12-25(13-20(18)24(2)3)21(26)11-16-10-17(22)8-9-19(16)23/h4-10,18,20H,11-13H2,1-3H3/t18-,20+/m0/s1
• InChIKey: CAFBRNVKJFIVGC-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
• Synonyms: (3S*,4R*)-1-[(2,5-difluorophenyl)acetyl]-N,N-dimethyl-4-(4-methylphenyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7198929
• LogD (pH = 7.4): 2.4631655
• Log P: 3.6302028
• Molar Refractivity: 99.5523 cm^3
• Polarizability: 37.73442 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.47
• LOG S: -4.78
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4