(3aS,6aS)-1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-octahydropyrrolo[2,3-c]pyrrole

• ChemBase ID: 722489
• Molecular Formular: C15H14ClFN2OS
• Molecular Mass: 324.8008632
• Monoisotopic Mass: 324.04993998
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N1[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C15H14ClFN2OS/c16-13-12-9(17)2-1-3-11(12)21-14(13)15(20)19-5-4-8-6-18-7-10(8)19/h1-3,8,10,18H,4-7H2/t8-,10+/m0/s1
• InChIKey: VHAAUADQOFEZER-WCBMZHEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-octahydropyrrolo[2,3-c]pyrrole
• IUPAC Traditional name: (3aS,6aS)-1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-hexahydro-2H-pyrrolo[2,3-c]pyrrole
• Synonyms: (3aS*,6aS*)-1-[(3-chloro-4-fluoro-1-benzothien-2-yl)carbonyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6179811
• LogD (pH = 7.4): -0.23224197
• Log P: 2.616038
• Molar Refractivity: 81.051 cm^3
• Polarizability: 32.072437 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.15
• LOG S: -4.26
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1