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

• ChemBase ID: 344978
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1c2c(non2)ccc1)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1cccc2c1non2)C(=O)O
• InChI: InChI=1S/C16H18N4O4/c1-10(21)20-7-12-6-19(8-16(12,9-20)15(22)23)5-11-3-2-4-13-14(11)18-24-17-13/h2-4,12H,5-9H2,1H3,(H,22,23)/t12-,16-/m1/s1
• InChIKey: AZWYNRIGPIMCFA-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6912968
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.985175
• LogD (pH = 7.4): -2.9851022
• Log P: -2.981535
• Molar Refractivity: 84.6183 cm^3
• Polarizability: 33.224316 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.57
• LOG S: -2.43
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 3