(2S,4R)-4-amino-1-(2,5-difluorobenzoyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 860416
• Molecular Formular: C15H19F2N3O2
• Molecular Mass: 311.3270664
• Monoisotopic Mass: 311.1445333
• SMILES: N1(C(=O)c2c(ccc(c2)F)F)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(F)ccc1F)N)C
• InChI: InChI=1S/C15H19F2N3O2/c1-8(2)19-14(21)13-6-10(18)7-20(13)15(22)11-5-9(16)3-4-12(11)17/h3-5,8,10,13H,6-7,18H2,1-2H3,(H,19,21)/t10-,13+/m1/s1
• InChIKey: ORUDUDNEAQJLMP-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(2,5-difluorobenzoyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(2,5-difluorobenzoyl)-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-(2,5-difluorobenzoyl)-N-isopropylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.746325
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3517241
• LogD (pH = 7.4): -1.1496594
• Log P: 0.5879162
• Molar Refractivity: 77.5952 cm^3
• Polarizability: 29.359951 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.92
• LOG S: -2.0
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3