4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-N-methyl-1,3-thiazol-2-amine

• ChemBase ID: 572566
• Molecular Formular: C12H18N4OS
• Molecular Mass: 266.36252
• Monoisotopic Mass: 266.12013222
• SMILES: c1(nc(sc1)NC)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C12H18N4OS/c1-13-12-14-9(7-18-12)11(17)16-5-8-3-4-15(2)10(8)6-16/h7-8,10H,3-6H2,1-2H3,(H,13,14)/t8-,10+/m0/s1
• InChIKey: IOFGQJKZJLONAD-WCBMZHEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-N-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-N-methyl-1,3-thiazol-2-amine
• Synonyms: N-methyl-4-{[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]carbonyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.208006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1960776
• LogD (pH = 7.4): -0.42194366
• Log P: 0.44554654
• Molar Refractivity: 72.7038 cm^3
• Polarizability: 26.931555 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.19
• LOG S: -1.44
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2