{[(3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase ID: 669694
• Molecular Formular: C17H28FN3O3S
• Molecular Mass: 373.4859232
• Monoisotopic Mass: 373.18354099
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)CCOc1ccc(F)cc1)C(C)C)N(C)C
• Canonical SMILES: Fc1ccc(cc1)OCCN1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C17H28FN3O3S/c1-13(2)16-11-21(12-17(16)19-25(22,23)20(3)4)9-10-24-15-7-5-14(18)6-8-15/h5-8,13,16-17,19H,9-12H2,1-4H3/t16-,17+/m0/s1
• InChIKey: HMUYGAPGGAAWAZ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC Traditional name: {[(3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-isopropylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• Synonyms: N'-{(3S*,4R*)-1-[2-(4-fluorophenoxy)ethyl]-4-isopropylpyrrolidin-3-yl}-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.75231713
• LogD (pH = 7.4): 1.0009261
• Log P: 1.6442336
• Molar Refractivity: 96.452 cm^3
• Polarizability: 38.591072 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.710242
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.35
• LOG S: -2.92
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4