N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-1-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 732030
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)c2cc(=O)n(cc2)C)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccn(c(=O)c1)C)S(=O)(=O)C
• InChI: InChI=1S/C15H23N3O4S/c1-4-5-12-9-18(23(3,21)22)10-13(12)16-15(20)11-6-7-17(2)14(19)8-11/h6-8,12-13H,4-5,9-10H2,1-3H3,(H,16,20)/t12-,13-/m0/s1
• InChIKey: IJIZJAGDDQEXML-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-1-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-1-methyl-2-oxopyridine-4-carboxamide
• Synonyms: 1-methyl-N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]-2-oxo-1,2-dihydro-4-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070942
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.85043514
• LogD (pH = 7.4): -0.8504343
• Log P: -0.8504343
• Molar Refractivity: 87.7364 cm^3
• Polarizability: 34.221794 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.15
• LOG S: -2.87
• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 4