N-[(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 678145
• Molecular Formular: C16H25FN2O3S
• Molecular Mass: 344.4447032
• Monoisotopic Mass: 344.15699189
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)Cc1cc(c(cc1)OC)F)C(C)C)C
• Canonical SMILES: COc1ccc(cc1F)CN1C[C@@H]([C@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C16H25FN2O3S/c1-11(2)13-9-19(10-15(13)18-23(4,20)21)8-12-5-6-16(22-3)14(17)7-12/h5-7,11,13,15,18H,8-10H2,1-4H3/t13-,15+/m1/s1
• InChIKey: AOGKTAROOLOAIN-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3R*,4S*)-1-(3-fluoro-4-methoxybenzyl)-4-isopropyl-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.455408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35726243
• LogD (pH = 7.4): 1.2527426
• Log P: 1.575688
• Molar Refractivity: 88.4075 cm^3
• Polarizability: 35.224667 Å^3
• Polar Surface Area: 58.64 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: 2.03
• LOG S: -2.44
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5