6-amino-N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase ID: 470593
• Molecular Formular: C14H20N4O3S
• Molecular Mass: 324.3986
• Monoisotopic Mass: 324.12561152
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)c1cnc(cc1)N)C1CC1)C
• Canonical SMILES: Nc1ccc(cn1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C
• InChI: InChI=1S/C14H20N4O3S/c1-22(20,21)18-7-11(9-2-3-9)12(8-18)17-14(19)10-4-5-13(15)16-6-10/h4-6,9,11-12H,2-3,7-8H2,1H3,(H2,15,16)(H,17,19)/t11-,12+/m1/s1
• InChIKey: LCLFXJAQWLUJSA-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-amino-N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]pyridine-3-carboxamide
• Synonyms: 6-amino-N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.744062
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1570597
• LogD (pH = 7.4): -0.97162783
• Log P: -0.96861374
• Molar Refractivity: 83.1118 cm^3
• Polarizability: 32.074593 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.86
• LOG S: -2.3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 3