(3aS,6aS)-2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 327534
• Molecular Formular: C14H19N3O3S
• Molecular Mass: 309.38396
• Monoisotopic Mass: 309.11471248
• SMILES: [C@@]12([C@H](C(=O)N(C1)Cc1sc(nc1CC)C)CNC2)C(=O)O
• Canonical SMILES: CCc1nc(sc1CN1C[C@@]2([C@H](C1=O)CNC2)C(=O)O)C
• InChI: InChI=1S/C14H19N3O3S/c1-3-10-11(21-8(2)16-10)5-17-7-14(13(19)20)6-15-4-9(14)12(17)18/h9,15H,3-7H2,1-2H3,(H,19,20)/t9-,14-/m0/s1
• InChIKey: OXTLSRCIWJMPBZ-XPTSAGLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-oxo-tetrahydro-3H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8642724
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6052012
• LogD (pH = 7.4): -2.5967097
• Log P: -2.5967019
• Molar Refractivity: 77.3004 cm^3
• Polarizability: 30.091324 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.87
• LOG S: -2.2
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4