(3aR,6aR)-2-(prop-2-en-1-yl)-5-(pyridine-3-sulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 532194
• Molecular Formular: C15H19N3O4S
• Molecular Mass: 337.39406
• Monoisotopic Mass: 337.1096271
• SMILES: S(=O)(=O)(N1C[C@]2([C@@H](C1)CN(C2)CC=C)C(=O)O)c1cnccc1
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)c1cccnc1)C(=O)O
• InChI: InChI=1S/C15H19N3O4S/c1-2-6-17-8-12-9-18(11-15(12,10-17)14(19)20)23(21,22)13-4-3-5-16-7-13/h2-5,7,12H,1,6,8-11H2,(H,19,20)/t12-,15-/m1/s1
• InChIKey: KPUTUMPHVMUDAA-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(prop-2-en-1-yl)-5-(pyridine-3-sulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(prop-2-en-1-yl)-5-(pyridine-3-sulfonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-allyl-5-(3-pyridinylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5893466
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9327283
• LogD (pH = 7.4): -2.9840546
• Log P: -2.9331975
• Molar Refractivity: 84.6847 cm^3
• Polarizability: 33.531334 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.26
• LOG S: -4.81
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 4