N-[(3S,4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 825139
• Molecular Formular: C16H24F2N2O3S
• Molecular Mass: 362.4351664
• Monoisotopic Mass: 362.14757008
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(Cc2c(c(ccc2OC)F)F)C1)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C16H24F2N2O3S/c1-4-5-11-8-20(10-14(11)19-24(3,21)22)9-12-15(23-2)7-6-13(17)16(12)18/h6-7,11,14,19H,4-5,8-10H2,1-3H3/t11-,14-/m1/s1
• InChIKey: UWBLRMPVDCBYLD-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3S*,4R*)-1-(2,3-difluoro-6-methoxybenzyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.584018
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.83758414
• LogD (pH = 7.4): 1.8241845
• Log P: 1.8759396
• Molar Refractivity: 88.6763 cm^3
• Polarizability: 34.96626 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -2.84
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6