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

• ChemBase ID: 696773
• Molecular Formular: C17H24N2O3S
• Molecular Mass: 336.44906
• Monoisotopic Mass: 336.15076364
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1oc2c(c1)cccc2)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C17H24N2O3S/c1-3-6-14-10-19(12-16(14)18-23(2,20)21)11-15-9-13-7-4-5-8-17(13)22-15/h4-5,7-9,14,16,18H,3,6,10-12H2,1-2H3/t14-,16-/m1/s1
• InChIKey: SEWPTAAFSDSPIE-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.597999
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7968745
• LogD (pH = 7.4): 0.97518057
• Log P: 1.8273314
• Molar Refractivity: 90.4989 cm^3
• Polarizability: 37.380154 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -2.99
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5