6-cyano-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase ID: 750454
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: C(=O)(c1cnc(C#N)cc1)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C13H16N4O2/c1-17-7-11(4-12(17)8-18)16-13(19)9-2-3-10(5-14)15-6-9/h2-3,6,11-12,18H,4,7-8H2,1H3,(H,16,19)/t11-,12+/m1/s1
• InChIKey: RMHSMZBWHZZZGT-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyano-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-cyano-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide
• Synonyms: 6-cyano-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.689575
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8033185
• LogD (pH = 7.4): -1.0892812
• Log P: -0.5916523
• Molar Refractivity: 69.774 cm^3
• Polarizability: 26.599342 Å^3
• Polar Surface Area: 89.25 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: -0.26
• LOG S: -2.45
• Polar Surface Area: 89.25 Å^2
• Rotatable Bonds: 3