methyl (2S,4S)-4-{3-[(4-fluorophenyl)formamido]propanamido}-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 829783
• Molecular Formular: C17H22FN3O4
• Molecular Mass: 351.3726832
• Monoisotopic Mass: 351.15943442
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)CCNC(=O)c1ccc(cc1)F)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H22FN3O4/c1-21-10-13(9-14(21)17(24)25-2)20-15(22)7-8-19-16(23)11-3-5-12(18)6-4-11/h3-6,13-14H,7-10H2,1-2H3,(H,19,23)(H,20,22)/t13-,14-/m0/s1
• InChIKey: AECVWBXRKVRCDP-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-{3-[(4-fluorophenyl)formamido]propanamido}-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-{3-[(4-fluorophenyl)formamido]propanamido}-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4S)-4-({3-[(4-fluorobenzoyl)amino]propanoyl}amino)-1-methylpyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.379613
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.47744837
• LogD (pH = 7.4): 0.10855537
• Log P: 0.12467365
• Molar Refractivity: 88.9371 cm^3
• Polarizability: 34.123104 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.19
• LOG S: -2.78
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7