(3aR,6aS)-5-(2,1,3-benzothiadiazol-5-ylmethyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 554047
• Molecular Formular: C14H14N4O3S
• Molecular Mass: 318.35096
• Monoisotopic Mass: 318.07866133
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1cc2c(nsn2)cc1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1ccc2c(c1)nsn2)C(=O)O
• InChI: InChI=1S/C14H14N4O3S/c19-12-9-5-18(7-14(9,6-15-12)13(20)21)4-8-1-2-10-11(3-8)17-22-16-10/h1-3,9H,4-7H2,(H,15,19)(H,20,21)/t9-,14+/m0/s1
• InChIKey: XHDWEHULBIUYFB-LKFCYVNXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-(2,1,3-benzothiadiazol-5-ylmethyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-(2,1,3-benzothiadiazol-5-ylmethyl)-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-(2,1,3-benzothiadiazol-5-ylmethyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0944836
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2979238
• LogD (pH = 7.4): -2.3161905
• Log P: -2.2975152
• Molar Refractivity: 79.5292 cm^3
• Polarizability: 31.372293 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.06
• LOG S: -2.78
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 3