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

• ChemBase ID: 726143
• Molecular Formular: C17H18FN3O2
• Molecular Mass: 315.3421232
• Monoisotopic Mass: 315.13830505
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)Cc1c(nccc1)N)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1cccnc1N
• InChI: InChI=1S/C17H18FN3O2/c18-13-5-1-3-11(7-13)14-9-21(10-15(14)17(22)23)8-12-4-2-6-20-16(12)19/h1-7,14-15H,8-10H2,(H2,19,20)(H,22,23)/t14-,15+/m0/s1
• InChIKey: GJERRUGITWZRPQ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2407448
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.89870775
• LogD (pH = 7.4): -0.85354435
• Log P: -0.8453082
• Molar Refractivity: 85.8676 cm^3
• Polarizability: 32.198254 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -4.86
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 4