3-chloro-4-fluoro-N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

• ChemBase ID: 832830
• Molecular Formular: C16H18ClFN2O2S
• Molecular Mass: 356.8427232
• Monoisotopic Mass: 356.07615473
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N[C@H]1CN(C[C@@H]1O)C(C)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1NC(=O)c1sc2c(c1Cl)c(F)ccc2)C(C)C
• InChI: InChI=1S/C16H18ClFN2O2S/c1-8(2)20-6-10(11(21)7-20)19-16(22)15-14(17)13-9(18)4-3-5-12(13)23-15/h3-5,8,10-11,21H,6-7H2,1-2H3,(H,19,22)/t10-,11-/m0/s1
• InChIKey: MPZRSSJLPJYPQZ-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-fluoro-N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: 3-chloro-4-fluoro-N-[(3S,4S)-4-hydroxy-1-isopropylpyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
• Synonyms: 3-chloro-4-fluoro-N-[(3S*,4S*)-4-hydroxy-1-isopropyl-3-pyrrolidinyl]-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.391882
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9658543
• LogD (pH = 7.4): 2.555861
• Log P: 2.8527076
• Molar Refractivity: 89.0287 cm^3
• Polarizability: 35.277676 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.94
• LOG S: -4.31
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3