(3aR,6aR)-2-(pyridine-3-sulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 358250
• Molecular Formular: C12H15N3O4S
• Molecular Mass: 297.3302
• Monoisotopic Mass: 297.07832698
• SMILES: S(=O)(=O)(N1C[C@]2([C@@H](C1)CNC2)C(=O)O)c1cnccc1
• Canonical SMILES: OC(=O)[C@]12CNC[C@@H]2CN(C1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C12H15N3O4S/c16-11(17)12-7-14-4-9(12)6-15(8-12)20(18,19)10-2-1-3-13-5-10/h1-3,5,9,14H,4,6-8H2,(H,16,17)/t9-,12-/m1/s1
• InChIKey: CERLYNOQJQHDMS-BXKDBHETSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3927648
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.788998
• LogD (pH = 7.4): -3.788794
• Log P: -3.7887528
• Molar Refractivity: 70.2273 cm^3
• Polarizability: 28.300516 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.12
• LOG S: -3.54
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 2