(2S,4S)-4-amino-1-(5-fluoro-2-methoxybenzoyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 429299
• Molecular Formular: C14H18FN3O3
• Molecular Mass: 295.3094232
• Monoisotopic Mass: 295.13321967
• SMILES: N1(C(=O)c2c(ccc(c2)F)OC)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc(F)ccc1OC)N
• InChI: InChI=1S/C14H18FN3O3/c1-17-13(19)11-6-9(16)7-18(11)14(20)10-5-8(15)3-4-12(10)21-2/h3-5,9,11H,6-7,16H2,1-2H3,(H,17,19)/t9-,11-/m0/s1
• InChIKey: SNQWUXXQWAEERA-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(5-fluoro-2-methoxybenzoyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(5-fluoro-2-methoxybenzoyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-(5-fluoro-2-methoxybenzoyl)-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.414182
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4254808
• LogD (pH = 7.4): -2.2234173
• Log P: -0.48584
• Molar Refractivity: 74.6746 cm^3
• Polarizability: 28.498 Å^3
• Polar Surface Area: 84.66 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: -1.14
• LOG S: -1.69
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3