6-[(3aS,6aS)-1-(piperidine-1-carbonyl)-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1,3-benzothiazole

• ChemBase ID: 795239
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: N1(C(=O)N2CCCCC2)[C@@H]2CN(C(=O)c3cc4scnc4cc3)C[C@@H]2CC1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CN(C2)C(=O)c1ccc2c(c1)scn2)N1CCCCC1
• InChI: InChI=1S/C20H24N4O2S/c25-19(14-4-5-16-18(10-14)27-13-21-16)23-11-15-6-9-24(17(15)12-23)20(26)22-7-2-1-3-8-22/h4-5,10,13,15,17H,1-3,6-9,11-12H2/t15-,17+/m0/s1
• InChIKey: RYRZWUBXNQUSIF-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3aS,6aS)-1-(piperidine-1-carbonyl)-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1,3-benzothiazole
• IUPAC Traditional name: 6-[(3aS,6aS)-1-(piperidine-1-carbonyl)-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1,3-benzothiazole
• Synonyms: 6-{[(3aS,6aS)-1-(piperidin-1-ylcarbonyl)hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]carbonyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5750942
• LogD (pH = 7.4): 1.5751674
• Log P: 1.5751684
• Molar Refractivity: 104.1543 cm^3
• Polarizability: 40.726807 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.1
• LOG S: -2.94
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 1