(2S,4R)-4-amino-1-(2,3-difluoro-4-methoxybenzoyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 709823
• Molecular Formular: C15H19F2N3O3
• Molecular Mass: 327.3264664
• Monoisotopic Mass: 327.13944792
• SMILES: N1(C(=O)c2c(c(c(cc2)OC)F)F)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(c(c1F)F)OC)N
• InChI: InChI=1S/C15H19F2N3O3/c1-3-19-14(21)10-6-8(18)7-20(10)15(22)9-4-5-11(23-2)13(17)12(9)16/h4-5,8,10H,3,6-7,18H2,1-2H3,(H,19,21)/t8-,10+/m1/s1
• InChIKey: KMPMPWWAHMKESJ-SCZZXKLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(2,3-difluoro-4-methoxybenzoyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(2,3-difluoro-4-methoxybenzoyl)-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-(2,3-difluoro-4-methoxybenzoyl)-N-ethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.562441
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9259703
• LogD (pH = 7.4): -1.7239048
• Log P: 0.013669908
• Molar Refractivity: 79.6396 cm^3
• Polarizability: 30.097086 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.9
• LOG S: -2.13
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4