6-cyano-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase ID: 392955
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)c2cnc(C#N)cc2)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccc(nc1)C#N)S(=O)(=O)C
• InChI: InChI=1S/C15H20N4O3S/c1-3-4-12-9-19(23(2,21)22)10-14(12)18-15(20)11-5-6-13(7-16)17-8-11/h5-6,8,12,14H,3-4,9-10H2,1-2H3,(H,18,20)/t12-,14-/m0/s1
• InChIKey: WPNGSGLUSRJGMT-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyano-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-cyano-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]pyridine-3-carboxamide
• Synonyms: 6-cyano-N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.701998
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.12907618
• LogD (pH = 7.4): 0.1290765
• Log P: 0.12907669
• Molar Refractivity: 85.3021 cm^3
• Polarizability: 33.489513 Å^3
• Polar Surface Area: 103.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.27
• LOG S: -3.0
• Polar Surface Area: 103.16 Å^2
• Rotatable Bonds: 4