(3S,4S)-1-(2,3-difluoro-4-methoxybenzoyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 748491
• Molecular Formular: C16H19F2NO4
• Molecular Mass: 327.3231664
• Monoisotopic Mass: 327.12821453
• SMILES: N1(C(=O)c2c(c(c(cc2)OC)F)F)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C16H19F2NO4/c1-8(2)10-6-19(7-11(10)16(21)22)15(20)9-4-5-12(23-3)14(18)13(9)17/h4-5,8,10-11H,6-7H2,1-3H3,(H,21,22)/t10-,11+/m0/s1
• InChIKey: MTBOOMNCVUDIPA-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2,3-difluoro-4-methoxybenzoyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(2,3-difluoro-4-methoxybenzoyl)-4-isopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-(2,3-difluoro-4-methoxybenzoyl)-4-isopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7201312
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.50062126
• LogD (pH = 7.4): -1.0172707
• Log P: 2.279981
• Molar Refractivity: 79.0739 cm^3
• Polarizability: 29.745174 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.06
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4