N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-(2,4-difluorophenyl)acetamide

• ChemBase ID: 479478
• Molecular Formular: C18H24F2N2O2
• Molecular Mass: 338.3921664
• Monoisotopic Mass: 338.18058446
• SMILES: [C@H]1([C@@H](NC(=O)Cc2c(cc(cc2)F)F)CN(C1)CCOC)C1CC1
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)Cc1ccc(cc1F)F
• InChI: InChI=1S/C18H24F2N2O2/c1-24-7-6-22-10-15(12-2-3-12)17(11-22)21-18(23)8-13-4-5-14(19)9-16(13)20/h4-5,9,12,15,17H,2-3,6-8,10-11H2,1H3,(H,21,23)/t15-,17+/m1/s1
• InChIKey: ZZFMLOKAJABRBY-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-(2,4-difluorophenyl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-(2,4-difluorophenyl)acetamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(2-methoxyethyl)-3-pyrrolidinyl]-2-(2,4-difluorophenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.874576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0212429
• LogD (pH = 7.4): 0.693637
• Log P: 1.9801878
• Molar Refractivity: 87.9103 cm^3
• Polarizability: 33.77388 Å^3
• Polar Surface Area: 41.57 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: 1.49
• LOG S: -2.94
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7