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

• ChemBase ID: 505200
• Molecular Formular: C15H23FN4O3S
• Molecular Mass: 358.4315232
• Monoisotopic Mass: 358.14748984
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CNS(=O)(=O)C)C(C)C)c1c(F)cncc1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)c1ccncc1F)CNS(=O)(=O)C
• InChI: InChI=1S/C15H23FN4O3S/c1-10(2)11-8-20(14-4-5-17-6-12(14)16)9-13(11)19-15(21)7-18-24(3,22)23/h4-6,10-11,13,18H,7-9H2,1-3H3,(H,19,21)/t11-,13+/m1/s1
• InChIKey: NSKMGLAKBKTSMF-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1493635
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0953674
• LogD (pH = 7.4): -0.45731843
• Log P: -0.42294925
• Molar Refractivity: 88.4768 cm^3
• Polarizability: 34.569077 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.13
• LOG S: -2.78
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5