(3aS,6aS)-2-cyclobutanecarbonyl-5-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 423607
• Molecular Formular: C16H24N6O3
• Molecular Mass: 348.40016
• Monoisotopic Mass: 348.19098866
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)CCCn1nnnc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)CCCn1cnnn1)C(=O)O)C1CCC1
• InChI: InChI=1S/C16H24N6O3/c23-14(12-3-1-4-12)21-8-13-7-20(9-16(13,10-21)15(24)25)5-2-6-22-11-17-18-19-22/h11-13H,1-10H2,(H,24,25)/t13-,16-/m0/s1
• InChIKey: LWPQMKYETFBQKG-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0983956
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.5926235
• LogD (pH = 7.4): -3.5930452
• Log P: -3.5916986
• Molar Refractivity: 102.3601 cm^3
• Polarizability: 34.12265 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.25
• LOG S: -3.26
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 6