(2S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid

• ChemBase ID: 568018
• Molecular Formular: C15H18F2N2O4
• Molecular Mass: 328.3112264
• Monoisotopic Mass: 328.12346351
• SMILES: N1(C(=O)c2c(c(ccc2OC)F)F)[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: COc1ccc(c(c1C(=O)N1C[C@@H](C[C@H]1C(=O)O)N(C)C)F)F
• InChI: InChI=1S/C15H18F2N2O4/c1-18(2)8-6-10(15(21)22)19(7-8)14(20)12-11(23-3)5-4-9(16)13(12)17/h4-5,8,10H,6-7H2,1-3H3,(H,21,22)/t8-,10+/m1/s1
• InChIKey: NMVGURGZUJJKSY-SCZZXKLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0921235
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.676249
• LogD (pH = 7.4): -1.6865562
• Log P: -1.675616
• Molar Refractivity: 78.2414 cm^3
• Polarizability: 29.460083 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.73
• LOG S: -2.28
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4