2-amino-N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]pyridine-4-carboxamide

• ChemBase ID: 565882
• Molecular Formular: C14H22N4O3S
• Molecular Mass: 326.41448
• Monoisotopic Mass: 326.14126158
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)c1cc(ncc1)N)C(C)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1ccnc(c1)N)S(=O)(=O)C)C
• InChI: InChI=1S/C14H22N4O3S/c1-9(2)11-7-18(22(3,20)21)8-12(11)17-14(19)10-4-5-16-13(15)6-10/h4-6,9,11-12H,7-8H2,1-3H3,(H2,15,16)(H,17,19)/t11-,12+/m1/s1
• InChIKey: PXYBCLSMZOWOHZ-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-amino-N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]pyridine-4-carboxamide
• Synonyms: 2-amino-N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.431188
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.63478667
• LogD (pH = 7.4): -0.506812
• Log P: -0.5048878
• Molar Refractivity: 84.914 cm^3
• Polarizability: 32.787605 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: 0.88
• LOG S: -2.33
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 3