N-[(3R,4S)-1-[(5-methylpyrazin-2-yl)methyl]-4-propylpyrrolidin-3-yl]ethane-1-sulfonamide

• ChemBase ID: 864220
• Molecular Formular: C15H26N4O2S
• Molecular Mass: 326.45754
• Monoisotopic Mass: 326.17764709
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)Cc1ncc(nc1)C)CCC)CC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)CC)Cc1ncc(nc1)C
• InChI: InChI=1S/C15H26N4O2S/c1-4-6-13-9-19(10-14-8-16-12(3)7-17-14)11-15(13)18-22(20,21)5-2/h7-8,13,15,18H,4-6,9-11H2,1-3H3/t13-,15-/m0/s1
• InChIKey: OBEPYGSXYFWOKR-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(5-methylpyrazin-2-yl)methyl]-4-propylpyrrolidin-3-yl]ethane-1-sulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(5-methylpyrazin-2-yl)methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide
• Synonyms: N-{(3R*,4S*)-1-[(5-methyl-2-pyrazinyl)methyl]-4-propyl-3-pyrrolidinyl}ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.686333
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.86934394
• LogD (pH = 7.4): -0.0024648877
• Log P: 0.03470132
• Molar Refractivity: 86.4082 cm^3
• Polarizability: 34.835297 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.79
• LOG S: -1.25
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6