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

• ChemBase ID: 495568
• Molecular Formular: C14H20N4O5S
• Molecular Mass: 356.3974
• Monoisotopic Mass: 356.11544076
• SMILES: S(=O)(=O)(c1n(ncc1)CC)N1C[C@@]2([C@H](C1)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: CCn1nccc1S(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C14H20N4O5S/c1-3-18-12(4-5-15-18)24(22,23)17-7-11-6-16(10(2)19)8-14(11,9-17)13(20)21/h4-5,11H,3,6-9H2,1-2H3,(H,20,21)/t11-,14-/m0/s1
• InChIKey: GLDWLCNWBPORPK-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5047529
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.6031241
• LogD (pH = 7.4): -4.9897256
• Log P: -1.6156508
• Molar Refractivity: 94.8554 cm^3
• Polarizability: 33.090157 Å^3
• Polar Surface Area: 112.81 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: -0.71
• LOG S: -2.5
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 3