N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-4-(5-methylfuran-2-yl)benzamide

• ChemBase ID: 623510
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2ccc(c3oc(cc3)C)cc2)C1)C1CC1)C(=O)C
• Canonical SMILES: CC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C21H24N2O3/c1-13-3-10-20(26-13)16-6-8-17(9-7-16)21(25)22-19-12-23(14(2)24)11-18(19)15-4-5-15/h3,6-10,15,18-19H,4-5,11-12H2,1-2H3,(H,22,25)/t18-,19+/m1/s1
• InChIKey: GIMNHNSJBYTHJQ-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-4-(5-methylfuran-2-yl)benzamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-4-(5-methylfuran-2-yl)benzamide
• Synonyms: N-[(3R*,4S*)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-4-(5-methyl-2-furyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.693455
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8955214
• LogD (pH = 7.4): 1.8955216
• Log P: 1.8955216
• Molar Refractivity: 99.3306 cm^3
• Polarizability: 39.062347 Å^3
• Polar Surface Area: 62.55 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: 2.75
• LOG S: -4.12
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4