(3aS,6aS)-2-(ethanesulfonyl)-5-[(2-methyl-1,3-oxazol-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 710909
• Molecular Formular: C14H21N3O5S
• Molecular Mass: 343.39864
• Monoisotopic Mass: 343.12019179
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1nc(oc1)C)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1coc(n1)C)C(=O)O
• InChI: InChI=1S/C14H21N3O5S/c1-3-23(20,21)17-5-11-4-16(6-12-7-22-10(2)15-12)8-14(11,9-17)13(18)19/h7,11H,3-6,8-9H2,1-2H3,(H,18,19)/t11-,14-/m0/s1
• InChIKey: DHAKZYCALUNZRS-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.190108
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.111193
• LogD (pH = 7.4): -4.4244967
• Log P: -4.1102266
• Molar Refractivity: 81.6428 cm^3
• Polarizability: 32.55355 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.33
• LOG S: -4.8
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 4