2-[(3R,4S)-3-[2-(3-fluorophenoxy)acetamido]-4-(propan-2-yl)pyrrolidin-1-yl]acetic acid

• ChemBase ID: 524921
• Molecular Formular: C17H23FN2O4
• Molecular Mass: 338.3739232
• Monoisotopic Mass: 338.16418545
• SMILES: N1(C[C@@H]([C@@H](NC(=O)COc2cc(F)ccc2)C1)C(C)C)CC(=O)O
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)CC(=O)O)COc1cccc(c1)F
• InChI: InChI=1S/C17H23FN2O4/c1-11(2)14-7-20(9-17(22)23)8-15(14)19-16(21)10-24-13-5-3-4-12(18)6-13/h3-6,11,14-15H,7-10H2,1-2H3,(H,19,21)(H,22,23)/t14-,15+/m1/s1
• InChIKey: WPCJVEXSDPNODL-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-[2-(3-fluorophenoxy)acetamido]-4-(propan-2-yl)pyrrolidin-1-yl]acetic acid
• IUPAC Traditional name: [(3R,4S)-3-[2-(3-fluorophenoxy)acetamido]-4-isopropylpyrrolidin-1-yl]acetic acid
• Synonyms: ((3R*,4S*)-3-{[(3-fluorophenoxy)acetyl]amino}-4-isopropyl-1-pyrrolidinyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4708163
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2206916
• LogD (pH = 7.4): -1.2252604
• Log P: -1.2207241
• Molar Refractivity: 85.7774 cm^3
• Polarizability: 33.522488 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.51
• LOG S: -5.88
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7