(3aR,6aR)-2-cyclopropanecarbonyl-5-(1,3-thiazol-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 827366
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)Cc1nccs1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)Cc1nccs1)C(=O)O)C1CC1
• InChI: InChI=1S/C15H19N3O3S/c19-13(10-1-2-10)18-6-11-5-17(7-12-16-3-4-22-12)8-15(11,9-18)14(20)21/h3-4,10-11H,1-2,5-9H2,(H,20,21)/t11-,15-/m1/s1
• InChIKey: AEBPKRBDFTWNID-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -2.909743
• Log P: -2.791721
• Molar Refractivity: 80.4761 cm^3
• Polarizability: 31.365122 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.3663585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7894258

供应商提供(Chembridge)

• Log P: 1.16
• LOG S: -2.53
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1