N-[(3R,4S)-1-(3-fluoropyridin-2-yl)-4-propylpyrrolidin-3-yl]-2-methanesulfonamidoacetamide

• ChemBase ID: 863279
• Molecular Formular: C15H23FN4O3S
• Molecular Mass: 358.4315232
• Monoisotopic Mass: 358.14748984
• SMILES: N1(c2ncccc2F)C[C@@H]([C@H](C1)CCC)NC(=O)CNS(=O)(=O)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CNS(=O)(=O)C)c1ncccc1F
• InChI: InChI=1S/C15H23FN4O3S/c1-3-5-11-9-20(15-12(16)6-4-7-17-15)10-13(11)19-14(21)8-18-24(2,22)23/h4,6-7,11,13,18H,3,5,8-10H2,1-2H3,(H,19,21)/t11-,13-/m0/s1
• InChIKey: AKDIPHRHPDMSHC-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(3-fluoropyridin-2-yl)-4-propylpyrrolidin-3-yl]-2-methanesulfonamidoacetamide
• IUPAC Traditional name: N-[(3R,4S)-1-(3-fluoropyridin-2-yl)-4-propylpyrrolidin-3-yl]-2-methanesulfonamidoacetamide
• Synonyms: N~1~-[(3R*,4S*)-1-(3-fluoro-2-pyridinyl)-4-propyl-3-pyrrolidinyl]-N~2~-(methylsulfonyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.149315
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3126133
• LogD (pH = 7.4): 0.3281621
• Log P: 0.32905784
• Molar Refractivity: 88.8427 cm^3
• Polarizability: 34.57326 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.39
• LOG S: -3.0
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6