(3S,5R)-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 701463
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[C@H](C(=O)N2CCCC2)C[C@@H](C1)C(=O)O
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)N1C[C@H](C[C@H](C1)C(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C17H21N3O5/c21-14-4-3-11(8-18-14)15(22)20-9-12(7-13(10-20)17(24)25)16(23)19-5-1-2-6-19/h3-4,8,12-13H,1-2,5-7,9-10H2,(H,18,21)(H,24,25)/t12-,13+/m1/s1
• InChIKey: NTGLVOSIIGANSX-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-(6-oxo-1H-pyridine-3-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-[(6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.211446
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5616825
• LogD (pH = 7.4): -4.2796993
• Log P: -1.2537977
• Molar Refractivity: 89.1305 cm^3
• Polarizability: 33.64083 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.66
• LOG S: -1.62
• Polar Surface Area: 110.78 Å^2
• Rotatable Bonds: 3