(2S,4R)-4-amino-1-(4-chloro-3-fluorobenzoyl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 500995
• Molecular Formular: C16H21ClFN3O2
• Molecular Mass: 341.8082432
• Monoisotopic Mass: 341.13063283
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)c1cc(c(cc1)Cl)F
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(c(c1)F)Cl)N)CC
• InChI: InChI=1S/C16H21ClFN3O2/c1-3-20(4-2)16(23)14-8-11(19)9-21(14)15(22)10-5-6-12(17)13(18)7-10/h5-7,11,14H,3-4,8-9,19H2,1-2H3/t11-,14+/m1/s1
• InChIKey: FFQNJDJDTCHEIX-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(4-chloro-3-fluorobenzoyl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(4-chloro-3-fluorobenzoyl)-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-(4-chloro-3-fluorobenzoyl)-N,N-diethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.393974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7264721
• LogD (pH = 7.4): -0.52440614
• Log P: 1.2131679
• Molar Refractivity: 87.4101 cm^3
• Polarizability: 33.385372 Å^3
• Polar Surface Area: 66.64 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: 0.75
• LOG S: -2.33
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4