N-[(3S,4R)-1-(1-benzothiophene-2-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 853994
• Molecular Formular: C17H22N2O3S2
• Molecular Mass: 366.49818
• Monoisotopic Mass: 366.10718457
• SMILES: N1(C(=O)c2sc3c(c2)cccc3)C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C17H22N2O3S2/c1-3-6-13-10-19(11-14(13)18-24(2,21)22)17(20)16-9-12-7-4-5-8-15(12)23-16/h4-5,7-9,13-14,18H,3,6,10-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: MZWAWBRAWDUEAD-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(1-benzothiophene-2-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-(1-benzothiophene-2-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3S*,4R*)-1-(1-benzothien-2-ylcarbonyl)-4-propyl-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.532775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1132631
• LogD (pH = 7.4): 2.1129835
• Log P: 2.1132667
• Molar Refractivity: 95.2336 cm^3
• Polarizability: 38.66706 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -4.44
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4