(3aS,6aS)-2-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 347540
• Molecular Formular: C13H20N4O4S
• Molecular Mass: 328.3873
• Monoisotopic Mass: 328.12052614
• SMILES: S(=O)(=O)(c1n(ncc1)CC)N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O
• Canonical SMILES: CCn1nccc1S(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C13H20N4O4S/c1-3-17-11(4-5-14-17)22(20,21)16-7-10-6-15(2)8-13(10,9-16)12(18)19/h4-5,10H,3,6-9H2,1-2H3,(H,18,19)/t10-,13-/m0/s1
• InChIKey: PGWVHQYVKCYTEE-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(2-ethylpyrazol-3-ylsulfonyl)-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6556578
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.5731847
• LogD (pH = 7.4): -3.592983
• Log P: -3.5734096
• Molar Refractivity: 90.5842 cm^3
• Polarizability: 31.48402 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.12
• LOG S: -3.56
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3