N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-6-methylpyridine-2-carboxamide

• ChemBase ID: 382457
• Molecular Formular: C15H23N3O3S
• Molecular Mass: 325.42642
• Monoisotopic Mass: 325.14601261
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)c2nc(ccc2)C)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1cccc(n1)C)S(=O)(=O)C
• InChI: InChI=1S/C15H23N3O3S/c1-4-6-12-9-18(22(3,20)21)10-14(12)17-15(19)13-8-5-7-11(2)16-13/h5,7-8,12,14H,4,6,9-10H2,1-3H3,(H,17,19)/t12-,14-/m0/s1
• InChIKey: UPGYKRBGTYHIJU-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-6-methylpyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-6-methylpyridine-2-carboxamide
• Synonyms: 6-methyl-N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.764796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40425465
• LogD (pH = 7.4): 0.40434945
• Log P: 0.40435067
• Molar Refractivity: 84.172 cm^3
• Polarizability: 33.39189 Å^3
• Polar Surface Area: 79.37 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: 1.51
• LOG S: -2.86
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4