4-{[(3aS,6aS)-1-[(5-chlorothiophen-2-yl)methyl]-octahydropyrrolo[2,3-c]pyrrol-5-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 794177
• Molecular Formular: C18H19ClN4OS
• Molecular Mass: 374.88766
• Monoisotopic Mass: 374.09680993
• SMILES: c12c(CN3C[C@H]4[C@H](N(Cc5sc(cc5)Cl)CC4)C3)cccc1non2
• Canonical SMILES: Clc1ccc(s1)CN1CC[C@@H]2[C@H]1CN(C2)Cc1cccc2c1non2
• InChI: InChI=1S/C18H19ClN4OS/c19-17-5-4-14(25-17)10-23-7-6-12-8-22(11-16(12)23)9-13-2-1-3-15-18(13)21-24-20-15/h1-5,12,16H,6-11H2/t12-,16+/m0/s1
• InChIKey: JJQHCLJONXJWBO-BLLLJJGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3aS,6aS)-1-[(5-chlorothiophen-2-yl)methyl]-octahydropyrrolo[2,3-c]pyrrol-5-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{[(3aS,6aS)-1-[(5-chlorothiophen-2-yl)methyl]-hexahydropyrrolo[2,3-c]pyrrol-5-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 4-{[(3aS,6aS)-1-[(5-chloro-2-thienyl)methyl]hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.47879848
• LogD (pH = 7.4): 2.1968145
• Log P: 3.6446974
• Molar Refractivity: 99.4152 cm^3
• Polarizability: 39.465145 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.67
• LOG S: -3.21
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4