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

• ChemBase ID: 570789
• Molecular Formular: C19H24N4S
• Molecular Mass: 340.48566
• Monoisotopic Mass: 340.17216779
• SMILES: N1(C[C@H]2[C@H](N(CC2)C)C1)Cc1cnc(nc1)SCc1ccccc1
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C19H24N4S/c1-22-8-7-17-12-23(13-18(17)22)11-16-9-20-19(21-10-16)24-14-15-5-3-2-4-6-15/h2-6,9-10,17-18H,7-8,11-14H2,1H3/t17-,18+/m0/s1
• InChIKey: GMEXKWTZKBGYCG-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-2-(benzylsulfanyl)pyrimidine
• IUPAC Traditional name: 5-{[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-2-(benzylsulfanyl)pyrimidine
• Synonyms: (3aS*,6aS*)-5-{[2-(benzylthio)pyrimidin-5-yl]methyl}-1-methyloctahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.43847445
• LogD (pH = 7.4): 1.0443274
• Log P: 2.8914676
• Molar Refractivity: 101.9022 cm^3
• Polarizability: 39.39474 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.96
• LOG S: -2.35
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5