N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]pyridine-2-carboxamide

• ChemBase ID: 762450
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: S(=O)(=O)(CCN1C[C@H](NC(=O)c2ncccc2)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccccn1)CCS(=O)(=O)C
• InChI: InChI=1S/C16H25N3O3S/c1-3-6-13-11-19(9-10-23(2,21)22)12-15(13)18-16(20)14-7-4-5-8-17-14/h4-5,7-8,13,15H,3,6,9-12H2,1-2H3,(H,18,20)/t13-,15-/m0/s1
• InChIKey: SLHWCWPDJIFIIJ-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]pyridine-2-carboxamide
• Synonyms: N-{(3R*,4S*)-1-[2-(methylsulfonyl)ethyl]-4-propyl-3-pyrrolidinyl}-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.66379
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.86919045
• LogD (pH = 7.4): 0.17140394
• Log P: 0.23073988
• Molar Refractivity: 89.7757 cm^3
• Polarizability: 35.67896 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.43
• LOG S: -2.04
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 7