N-[(3S,4R)-1-[2-(4-fluorophenoxy)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 745982
• Molecular Formular: C16H23FN2O4S
• Molecular Mass: 358.4282232
• Monoisotopic Mass: 358.13625645
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)COc2ccc(F)cc2)C1)C(C)C)C
• Canonical SMILES: Fc1ccc(cc1)OCC(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C16H23FN2O4S/c1-11(2)14-8-19(9-15(14)18-24(3,21)22)16(20)10-23-13-6-4-12(17)5-7-13/h4-7,11,14-15,18H,8-10H2,1-3H3/t14-,15+/m0/s1
• InChIKey: FQYLNCOINFSTOC-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[2-(4-fluorophenoxy)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-[2-(4-fluorophenoxy)acetyl]-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-1-[(4-fluorophenoxy)acetyl]-4-isopropyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.401836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7526793
• LogD (pH = 7.4): 0.75230116
• Log P: 0.7526841
• Molar Refractivity: 87.565 cm^3
• Polarizability: 34.980606 Å^3
• Polar Surface Area: 75.71 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: 1.5
• LOG S: -3.09
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5