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

• ChemBase ID: 766045
• Molecular Formular: C21H29FN2O3
• Molecular Mass: 376.4649632
• Monoisotopic Mass: 376.21622102
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCN1CCCCCCC1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCN1CCCCCCC1
• InChI: InChI=1S/C21H29FN2O3/c22-17-8-6-7-16(13-17)18-14-24(15-19(18)21(26)27)20(25)9-12-23-10-4-2-1-3-5-11-23/h6-8,13,18-19H,1-5,9-12,14-15H2,(H,26,27)/t18-,19+/m0/s1
• InChIKey: OXBQHNYSLXJLGX-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9353273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.029344575
• LogD (pH = 7.4): -0.0206684
• Log P: -0.02032307
• Molar Refractivity: 102.1416 cm^3
• Polarizability: 39.419758 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.81
• LOG S: -5.2
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5