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

• ChemBase ID: 500407
• Molecular Formular: C14H20N4O5S
• Molecular Mass: 356.3974
• Monoisotopic Mass: 356.11544076
• SMILES: S(=O)(=O)(c1n(nc(c1)C)C)N1C[C@@]2([C@H](C1)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)c1cc(nn1C)C)C(=O)O
• InChI: InChI=1S/C14H20N4O5S/c1-9-4-12(16(3)15-9)24(22,23)18-6-11-5-17(10(2)19)7-14(11,8-18)13(20)21/h4,11H,5-8H2,1-3H3,(H,20,21)/t11-,14-/m0/s1
• InChIKey: XNNIHVHCVMPJAL-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5070822
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.829072
• LogD (pH = 7.4): -5.2153144
• Log P: -1.8410885
• Molar Refractivity: 94.6983 cm^3
• Polarizability: 33.016293 Å^3
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.78
• LOG S: -2.44
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 2