(3S,4R)-1-{2-[benzyl(methyl)carbamoyl]ethyl}-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 541254
• Molecular Formular: C22H25FN2O3
• Molecular Mass: 384.4439032
• Monoisotopic Mass: 384.18492089
• SMILES: [C@@H]1([C@@H](CN(C1)CCC(=O)N(Cc1ccccc1)C)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)CCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H25FN2O3/c1-24(13-16-5-3-2-4-6-16)21(26)11-12-25-14-19(20(15-25)22(27)28)17-7-9-18(23)10-8-17/h2-10,19-20H,11-15H2,1H3,(H,27,28)/t19-,20+/m0/s1
• InChIKey: QDZSGTOANHYOLO-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{2-[benzyl(methyl)carbamoyl]ethyl}-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-{2-[benzyl(methyl)carbamoyl]ethyl}-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-{3-[benzyl(methyl)amino]-3-oxopropyl}-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4056153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.03719992
• LogD (pH = 7.4): -0.036525194
• Log P: -0.035254676
• Molar Refractivity: 105.4102 cm^3
• Polarizability: 40.515553 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -4.33
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 7