(2S,4S)-4-amino-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 648818
• Molecular Formular: C15H21N5O3
• Molecular Mass: 319.35894
• Monoisotopic Mass: 319.16443956
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)C1CCN(C(=O)c2nccnc2)CC1
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C1CCN(CC1)C(=O)c1nccnc1)C(=O)O
• InChI: InChI=1S/C15H21N5O3/c16-10-7-13(15(22)23)20(9-10)11-1-5-19(6-2-11)14(21)12-8-17-3-4-18-12/h3-4,8,10-11,13H,1-2,5-7,9,16H2,(H,22,23)/t10-,13-/m0/s1
• InChIKey: RQJBPRRXKITJKF-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-amino-1-[1-(pyrazin-2-ylcarbonyl)piperidin-4-yl]-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0780954
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -6.098854
• LogD (pH = 7.4): -4.6164527
• Log P: -4.4462676
• Molar Refractivity: 82.0414 cm^3
• Polarizability: 31.971586 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.95
• LOG S: -3.24
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 3