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

• ChemBase ID: 484606
• Molecular Formular: C19H25FN2O3
• Molecular Mass: 348.4118032
• Monoisotopic Mass: 348.18492089
• SMILES: [C@@H]1([C@@H](CN(C1)CC(=O)N1CCCCCC1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)CC(=O)N1CCCCCC1
• InChI: InChI=1S/C19H25FN2O3/c20-15-7-5-14(6-8-15)16-11-21(12-17(16)19(24)25)13-18(23)22-9-3-1-2-4-10-22/h5-8,16-17H,1-4,9-13H2,(H,24,25)/t16-,17+/m0/s1
• InChIKey: OZIDGPUMFZITEG-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3827806
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.68715805
• LogD (pH = 7.4): -0.7486581
• Log P: -0.6872297
• Molar Refractivity: 92.8412 cm^3
• Polarizability: 35.751774 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: 3.05
• LOG S: -4.34
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4