N-[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 705672
• Molecular Formular: C18H20F2N2O2
• Molecular Mass: 334.3604064
• Monoisotopic Mass: 334.14928433
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1c(cc(cc1)F)F
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C18H20F2N2O2/c1-11-3-6-18(24-11)15-9-22(10-17(15)21-12(2)23)8-13-4-5-14(19)7-16(13)20/h3-7,15,17H,8-10H2,1-2H3,(H,21,23)/t15-,17-/m1/s1
• InChIKey: BAIYPZMCVOZCJF-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(2,4-difluorobenzyl)-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.949837
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.47619963
• LogD (pH = 7.4): 1.9475067
• Log P: 2.1482184
• Molar Refractivity: 86.8389 cm^3
• Polarizability: 32.83148 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.42
• LOG S: -3.71
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 4