(3aR,6aS)-2-methyl-5-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase ID: 844621
• Molecular Formular: C15H20N4O2S
• Molecular Mass: 320.4099
• Monoisotopic Mass: 320.1306969
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)CN(C2)Cc1sc(nc1)N1CCCC1)C
• Canonical SMILES: CN1C(=O)[C@@H]2[C@H](C1=O)CN(C2)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C15H20N4O2S/c1-17-13(20)11-8-18(9-12(11)14(17)21)7-10-6-16-15(22-10)19-4-2-3-5-19/h6,11-12H,2-5,7-9H2,1H3/t11-,12+
• InChIKey: CXJOWDUAJSDLGH-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-2-methyl-5-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC Traditional name: (3aR,6aS)-2-methyl-5-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
• Synonyms: (3aR*,6aS*)-2-methyl-5-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.256437
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.0125375
• LogD (pH = 7.4): -0.24026172
• Log P: 0.695755
• Molar Refractivity: 84.39 cm^3
• Polarizability: 32.023773 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.42
• LOG S: -2.49
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 3