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

• ChemBase ID: 653319
• Molecular Formular: C15H22Cl2N2O2S
• Molecular Mass: 365.31838
• Monoisotopic Mass: 364.07790431
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(Cc2c(c(Cl)ccc2)Cl)C1)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1cccc(c1Cl)Cl
• InChI: InChI=1S/C15H22Cl2N2O2S/c1-3-5-11-8-19(10-14(11)18-22(2,20)21)9-12-6-4-7-13(16)15(12)17/h4,6-7,11,14,18H,3,5,8-10H2,1-2H3/t11-,14-/m1/s1
• InChIKey: IQDVOFWMNPDOOJ-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(2,3-dichlorophenyl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-[(2,3-dichlorophenyl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3S*,4R*)-1-(2,3-dichlorobenzyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.584382
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6183326
• LogD (pH = 7.4): 2.8541272
• Log P: 2.9562962
• Molar Refractivity: 91.3899 cm^3
• Polarizability: 36.818577 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.36
• LOG S: -3.73
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5