(3S,4S)-1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 319934
• Molecular Formular: C17H18ClFN2O2S
• Molecular Mass: 368.8534232
• Monoisotopic Mass: 368.07615473
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)C(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C17H18ClFN2O2S/c18-15-14-10(19)4-3-5-13(14)24-16(15)17(23)21-8-11(12(22)9-21)20-6-1-2-7-20/h3-5,11-12,22H,1-2,6-9H2/t11-,12-/m0/s1
• InChIKey: UQFFLPVCHLUMJE-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3'S*,4'S*)-1'-[(3-chloro-4-fluoro-1-benzothien-2-yl)carbonyl]-1,3'-bipyrrolidin-4'-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165111
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5500432
• LogD (pH = 7.4): 2.2485092
• Log P: 2.7087982
• Molar Refractivity: 92.299 cm^3
• Polarizability: 36.393993 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -4.42
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2