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

• ChemBase ID: 373678
• Molecular Formular: C16H20FNO4
• Molecular Mass: 309.3327032
• Monoisotopic Mass: 309.13763635
• SMILES: [C@@H]1([C@@H](CN(C1)CCCCC(=O)O)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: OC(=O)CCCCN1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C16H20FNO4/c17-12-6-4-11(5-7-12)13-9-18(10-14(13)16(21)22)8-2-1-3-15(19)20/h4-7,13-14H,1-3,8-10H2,(H,19,20)(H,21,22)/t13-,14+/m0/s1
• InChIKey: CXMKGNBRWXEHIM-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1784751
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1148303
• LogD (pH = 7.4): -3.789266
• Log P: -0.95950496
• Molar Refractivity: 78.538 cm^3
• Polarizability: 30.308542 Å^3
• Polar Surface Area: 77.84 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: 1.94
• LOG S: -5.18
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 7