(2S,4S)-N-(furan-3-ylmethyl)-4-(2-methoxybenzamido)-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 746197
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: N1([C@H](C(=O)NCc2cocc2)C[C@H](NC(=O)c2c(OC)cccc2)C1)C
• Canonical SMILES: COc1ccccc1C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)NCc1ccoc1
• InChI: InChI=1S/C19H23N3O4/c1-22-11-14(21-18(23)15-5-3-4-6-17(15)25-2)9-16(22)19(24)20-10-13-7-8-26-12-13/h3-8,12,14,16H,9-11H2,1-2H3,(H,20,24)(H,21,23)/t14-,16-/m0/s1
• InChIKey: VFNVQKMBKAUWFQ-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-(furan-3-ylmethyl)-4-(2-methoxybenzamido)-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-(furan-3-ylmethyl)-4-(2-methoxybenzamido)-1-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-N-(3-furylmethyl)-4-[(2-methoxybenzoyl)amino]-1-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.030442
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.05434419
• LogD (pH = 7.4): 0.79324806
• Log P: 0.828129
• Molar Refractivity: 96.7568 cm^3
• Polarizability: 37.06245 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.25
• LOG S: -3.33
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6