ethyl[({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)sulfamoyl]methylamine

• ChemBase ID: 493144
• Molecular Formular: C15H24FN3O2S
• Molecular Mass: 329.4333632
• Monoisotopic Mass: 329.15732624
• SMILES: S(=O)(=O)(NCC1CN(Cc2c(F)cccc2)CC1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)NCC1CCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C15H24FN3O2S/c1-3-18(2)22(20,21)17-10-13-8-9-19(11-13)12-14-6-4-5-7-15(14)16/h4-7,13,17H,3,8-12H2,1-2H3
• InChIKey: RCSLOWHIXAQDPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)sulfamoyl]methylamine
• IUPAC Traditional name: ethyl[({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)sulfamoyl]methylamine
• Synonyms: N-ethyl-N'-{[1-(2-fluorobenzyl)pyrrolidin-3-yl]methyl}-N-methylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.2508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.051352
• LogD (pH = 7.4): 0.60527813
• Log P: 0.9881022
• Molar Refractivity: 86.6786 cm^3
• Polarizability: 34.21347 Å^3
• Polar Surface Area: 52.65 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: 1.28
• LOG S: -1.69
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5