5-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-2-(pyrrolidin-1-yl)-1,3-thiazole

• ChemBase ID: 348556
• Molecular Formular: C15H24N4S
• Molecular Mass: 292.44286
• Monoisotopic Mass: 292.17216779
• SMILES: c1(ncc(s1)CN1C[C@H]2[C@H](N(CC2)C)C1)N1CCCC1
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C15H24N4S/c1-17-7-4-12-9-18(11-14(12)17)10-13-8-16-15(20-13)19-5-2-3-6-19/h8,12,14H,2-7,9-11H2,1H3/t12-,14+/m0/s1
• InChIKey: PSDXACSOMHNJAT-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-2-(pyrrolidin-1-yl)-1,3-thiazole
• IUPAC Traditional name: 5-{[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-2-(pyrrolidin-1-yl)-1,3-thiazole
• Synonyms: (3aS*,6aS*)-1-methyl-5-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4329695
• LogD (pH = 7.4): 0.22628243
• Log P: 1.8766031
• Molar Refractivity: 84.3066 cm^3
• Polarizability: 32.198498 Å^3
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.08
• LOG S: -0.26
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 3