(3S,4R)-1-(4-carboxybutanoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 496156
• Molecular Formular: C16H18FNO5
• Molecular Mass: 323.3162232
• Monoisotopic Mass: 323.1169009
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCC(=O)O)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: OC(=O)CCCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C16H18FNO5/c17-11-6-4-10(5-7-11)12-8-18(9-13(12)16(22)23)14(19)2-1-3-15(20)21/h4-7,12-13H,1-3,8-9H2,(H,20,21)(H,22,23)/t12-,13+/m0/s1
• InChIKey: SSBYWNRNHGZZBH-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(4-carboxybutanoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(4-carboxybutanoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(4-carboxybutanoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7142973
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7316805
• LogD (pH = 7.4): -5.054644
• Log P: 1.1124234
• Molar Refractivity: 78.1635 cm^3
• Polarizability: 30.085928 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.29
• LOG S: -2.66
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 6