N-[(3S,4R)-1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 470953
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: S(=O)(=O)(N[C@@H]1CN(C(=O)CCc2nc3c([nH]2)cccc3)C[C@H]1CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H26N4O3S/c1-3-6-13-11-22(12-16(13)21-26(2,24)25)18(23)10-9-17-19-14-7-4-5-8-15(14)20-17/h4-5,7-8,13,16,21H,3,6,9-12H2,1-2H3,(H,19,20)/t13-,16-/m1/s1
• InChIKey: AYXKJAUELVVMPI-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-4-propylpyrrolidin-3-yl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.514006
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4477071
• LogD (pH = 7.4): 0.6771225
• Log P: 0.68140537
• Molar Refractivity: 99.0977 cm^3
• Polarizability: 40.693317 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.8
• LOG S: -3.5
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 6