(2S,4R)-4-amino-1-(2,4-difluoro-3-methoxybenzoyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 493715
• Molecular Formular: C16H21F2N3O3
• Molecular Mass: 341.3530464
• Monoisotopic Mass: 341.15509799
• SMILES: N1(C(=O)c2c(c(c(cc2)F)OC)F)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)N1C[C@@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C16H21F2N3O3/c1-8(2)20-15(22)12-6-9(19)7-21(12)16(23)10-4-5-11(17)14(24-3)13(10)18/h4-5,8-9,12H,6-7,19H2,1-3H3,(H,20,22)/t9-,12+/m1/s1
• InChIKey: NFSNDHMQHQKLKZ-SKDRFNHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(2,4-difluoro-3-methoxybenzoyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(2,4-difluoro-3-methoxybenzoyl)-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-(2,4-difluoro-3-methoxybenzoyl)-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -2.5093954
• LogD (pH = 7.4): -1.3073305
• Log P: 0.43024492
• Molar Refractivity: 84.0584 cm^3
• Polarizability: 31.916868 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.68873
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 2
• Log P: -0.51
• LOG S: -2.56
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4