(2S,4S)-4-amino-1-[5-(2-chlorophenyl)furan-2-carbonyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 556018
• Molecular Formular: C17H18ClN3O3
• Molecular Mass: 347.79612
• Monoisotopic Mass: 347.10366913
• SMILES: N1(C(=O)c2oc(c3c(Cl)cccc3)cc2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(o1)c1ccccc1Cl)N
• InChI: InChI=1S/C17H18ClN3O3/c1-20-16(22)13-8-10(19)9-21(13)17(23)15-7-6-14(24-15)11-4-2-3-5-12(11)18/h2-7,10,13H,8-9,19H2,1H3,(H,20,22)/t10-,13-/m0/s1
• InChIKey: ROGOPAVURPQZID-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[5-(2-chlorophenyl)furan-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[5-(2-chlorophenyl)furan-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[5-(2-chlorophenyl)-2-furoyl]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.398293
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1789863
• LogD (pH = 7.4): -0.97689545
• Log P: 0.7606472
• Molar Refractivity: 90.2044 cm^3
• Polarizability: 35.935097 Å^3
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.61
• LOG S: -2.26
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 3