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

• ChemBase ID: 414406
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)C1CCN(C(=O)c2ccncc2)CC1
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C1CCN(CC1)C(=O)c1ccncc1)C(=O)O
• InChI: InChI=1S/C16H22N4O3/c17-12-9-14(16(22)23)20(10-12)13-3-7-19(8-4-13)15(21)11-1-5-18-6-2-11/h1-2,5-6,12-14H,3-4,7-10,17H2,(H,22,23)/t12-,14-/m0/s1
• InChIKey: OGOSJPYVMMZRGI-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0398784
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.3149366
• LogD (pH = 7.4): -3.8145943
• Log P: -3.6307611
• Molar Refractivity: 84.5703 cm^3
• Polarizability: 32.822605 Å^3
• Polar Surface Area: 99.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.65
• LOG S: -3.49
• Polar Surface Area: 99.76 Å^2
• Rotatable Bonds: 3