(3aR,6aR)-2-acetyl-5-[(4-phenyl-1,3-thiazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 749448
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1nc(cs1)c1ccccc1)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1scc(n1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H21N3O3S/c1-13(23)22-8-15-7-21(11-19(15,12-22)18(24)25)9-17-20-16(10-26-17)14-5-3-2-4-6-14/h2-6,10,15H,7-9,11-12H2,1H3,(H,24,25)/t15-,19-/m1/s1
• InChIKey: FNGOMCOZUAHLQP-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-acetyl-5-[(4-phenyl-1,3-thiazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-acetyl-5-[(4-phenyl-1,3-thiazol-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-acetyl-5-[(4-phenyl-1,3-thiazol-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5463135
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5541912
• LogD (pH = 7.4): -1.5957707
• Log P: -1.5527965
• Molar Refractivity: 97.8411 cm^3
• Polarizability: 39.26067 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.56
• LOG S: -4.09
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4