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

• ChemBase ID: 438249
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(c1nccs1)C2)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)c1nccs1)C(=O)O)C1CCC1
• InChI: InChI=1S/C15H19N3O3S/c19-12(10-2-1-3-10)17-6-11-7-18(14-16-4-5-22-14)9-15(11,8-17)13(20)21/h4-5,10-11H,1-3,6-9H2,(H,20,21)/t11-,15-/m1/s1
• InChIKey: NQWYAZKDOQWRJI-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5123863
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.035323333
• LogD (pH = 7.4): -1.7213744
• Log P: 0.9148414
• Molar Refractivity: 81.1093 cm^3
• Polarizability: 30.9927 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.52
• LOG S: -1.99
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3