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

• ChemBase ID: 593849
• Molecular Formular: C14H22N4O4S
• Molecular Mass: 342.41388
• Monoisotopic Mass: 342.1361762
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1cn(nc1)CC)C(=O)O
• Canonical SMILES: CCn1ncc(c1)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C14H22N4O4S/c1-3-17-6-11(4-15-17)5-16-7-12-8-18(23(2,21)22)10-14(12,9-16)13(19)20/h4,6,12H,3,5,7-10H2,1-2H3,(H,19,20)/t12-,14-/m1/s1
• InChIKey: XOWNBFNCJNGITL-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.7543766
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.0500607
• LogD (pH = 7.4): -4.117007
• Log P: -4.0508084
• Molar Refractivity: 95.7945 cm^3
• Polarizability: 33.326103 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: -1.23
• LOG S: -4.03