(3S,4R)-1-[2-(azocan-1-yl)acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 563962
• Molecular Formular: C20H27FN2O3
• Molecular Mass: 362.4383832
• Monoisotopic Mass: 362.20057095
• SMILES: N1(C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O)C(=O)CN1CCCCCCC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CN1CCCCCCC1
• InChI: InChI=1S/C20H27FN2O3/c21-16-8-6-15(7-9-16)17-12-23(13-18(17)20(25)26)19(24)14-22-10-4-2-1-3-5-11-22/h6-9,17-18H,1-5,10-14H2,(H,25,26)/t17-,18+/m0/s1
• InChIKey: RJOPNEXFJWGMMI-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-(azocan-1-yl)acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[2-(azocan-1-yl)acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(azocan-1-ylacetyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.000699
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2623751
• LogD (pH = 7.4): -0.2739909
• Log P: -0.25537753
• Molar Refractivity: 97.4422 cm^3
• Polarizability: 37.58523 Å^3
• Polar Surface Area: 60.85 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: 3.65
• LOG S: -4.96
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4