(3S,4R)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 583231
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1ncccc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C17H18N2O2/c20-17(21)16-12-19(10-14-8-4-5-9-18-14)11-15(16)13-6-2-1-3-7-13/h1-9,15-16H,10-12H2,(H,20,21)/t15-,16+/m0/s1
• InChIKey: ODRRVZPMIQRONE-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3658106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6679339
• LogD (pH = 7.4): -0.68141097
• Log P: -0.6665616
• Molar Refractivity: 80.1151 cm^3
• Polarizability: 31.377026 Å^3
• Polar Surface Area: 53.43 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: 1.57
• LOG S: -3.37
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4