(2S,4R)-4-acetamido-N,N-diethyl-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carboxamide

• ChemBase ID: 345960
• Molecular Formular: C19H26FN3O3
• Molecular Mass: 363.4264432
• Monoisotopic Mass: 363.19581993
• SMILES: N1(C(=O)c2c(cc(cc2)F)C)[C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1C)F)NC(=O)C)CC
• InChI: InChI=1S/C19H26FN3O3/c1-5-22(6-2)19(26)17-10-15(21-13(4)24)11-23(17)18(25)16-8-7-14(20)9-12(16)3/h7-9,15,17H,5-6,10-11H2,1-4H3,(H,21,24)/t15-,17+/m1/s1
• InChIKey: YKAWQUHFTWPGIU-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-acetamido-N,N-diethyl-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-acetamido-N,N-diethyl-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(acetylamino)-N,N-diethyl-1-(4-fluoro-2-methylbenzoyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.909173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9413911
• LogD (pH = 7.4): 0.9413912
• Log P: 0.9413912
• Molar Refractivity: 97.0903 cm^3
• Polarizability: 36.5979 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.08
• LOG S: -3.09
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5