{[(3R,4S)-1-(3-fluoropyridin-4-yl)-4-propylpyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase ID: 620954
• Molecular Formular: C14H23FN4O2S
• Molecular Mass: 330.4214232
• Monoisotopic Mass: 330.15257522
• SMILES: S(=O)(=O)(N[C@H]1CN(c2c(F)cncc2)C[C@@H]1CCC)N(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)N(C)C)c1ccncc1F
• InChI: InChI=1S/C14H23FN4O2S/c1-4-5-11-9-19(14-6-7-16-8-12(14)15)10-13(11)17-22(20,21)18(2)3/h6-8,11,13,17H,4-5,9-10H2,1-3H3/t11-,13-/m0/s1
• InChIKey: CAIJAWXANGDUGZ-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(3R,4S)-1-(3-fluoropyridin-4-yl)-4-propylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC Traditional name: {[(3R,4S)-1-(3-fluoropyridin-4-yl)-4-propylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• Synonyms: N'-[(3R*,4S*)-1-(3-fluoro-4-pyridinyl)-4-propyl-3-pyrrolidinyl]-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.745938
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15886293
• LogD (pH = 7.4): 0.7973384
• Log P: 0.8311813
• Molar Refractivity: 84.2938 cm^3
• Polarizability: 32.97899 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 1.33
• LOG S: -2.75