methyl (2S,4S)-4-[3-(furan-2-amido)-2-methylbenzamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 350769
• Molecular Formular: C20H23N3O5
• Molecular Mass: 385.41372
• Monoisotopic Mass: 385.16377085
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(c(NC(=O)c3occc3)ccc2)C)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cccc(c1C)NC(=O)c1ccco1
• InChI: InChI=1S/C20H23N3O5/c1-12-14(6-4-7-15(12)22-19(25)17-8-5-9-28-17)18(24)21-13-10-16(20(26)27-3)23(2)11-13/h4-9,13,16H,10-11H2,1-3H3,(H,21,24)(H,22,25)/t13-,16-/m0/s1
• InChIKey: NEDSSMPRSIRNBC-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-[3-(furan-2-amido)-2-methylbenzamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-[3-(furan-2-amido)-2-methylbenzamido]-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4S)-4-{[3-(2-furoylamino)-2-methylbenzoyl]amino}-1-methylpyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.004675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0363196
• LogD (pH = 7.4): 1.5047994
• Log P: 1.5157951
• Molar Refractivity: 104.1834 cm^3
• Polarizability: 38.92241 Å^3
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.72
• LOG S: -2.62
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 6