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

• ChemBase ID: 831345
• Molecular Formular: C14H20N4O5S
• Molecular Mass: 356.3974
• Monoisotopic Mass: 356.11544076
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)C)C1)CN(C2)C(=O)Cn1ncc(c1)C)C(=O)O
• Canonical SMILES: Cc1cnn(c1)CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C14H20N4O5S/c1-10-3-15-17(4-10)7-12(19)16-5-11-6-18(24(2,22)23)9-14(11,8-16)13(20)21/h3-4,11H,5-9H2,1-2H3,(H,20,21)/t11-,14-/m0/s1
• InChIKey: ILZZWEFSGLGKTD-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5601401
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.93586
• LogD (pH = 7.4): -5.3494163
• Log P: -2.131973
• Molar Refractivity: 95.2446 cm^3
• Polarizability: 33.11365 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: -0.34
• LOG S: -2.82
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 3