N-{[(2S,4S)-1-[(5-chlorothiophen-2-yl)sulfonyl]-4-fluoropyrrolidin-2-yl]methyl}propanamide

• ChemBase ID: 834834
• Molecular Formular: C12H16ClFN2O3S2
• Molecular Mass: 354.8484432
• Monoisotopic Mass: 354.02749028
• SMILES: S(=O)(=O)(N1[C@@H](C[C@@H](C1)F)CNC(=O)CC)c1sc(cc1)Cl
• Canonical SMILES: CCC(=O)NC[C@@H]1C[C@@H](CN1S(=O)(=O)c1ccc(s1)Cl)F
• InChI: InChI=1S/C12H16ClFN2O3S2/c1-2-11(17)15-6-9-5-8(14)7-16(9)21(18,19)12-4-3-10(13)20-12/h3-4,8-9H,2,5-7H2,1H3,(H,15,17)/t8-,9-/m0/s1
• InChIKey: AXGZTZZLHAIBIQ-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-1-[(5-chlorothiophen-2-yl)sulfonyl]-4-fluoropyrrolidin-2-yl]methyl}propanamide
• IUPAC Traditional name: N-{[(2S,4S)-1-(5-chlorothiophen-2-ylsulfonyl)-4-fluoropyrrolidin-2-yl]methyl}propanamide
• Synonyms: N-({(2S,4S)-1-[(5-chloro-2-thienyl)sulfonyl]-4-fluoropyrrolidin-2-yl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.550206
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6744646
• LogD (pH = 7.4): 1.6744643
• Log P: 1.6744646
• Molar Refractivity: 77.0972 cm^3
• Polarizability: 31.413618 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.67
• LOG S: -3.21
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4