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

• ChemBase ID: 317800
• Molecular Formular: C14H21N5O4
• Molecular Mass: 323.34764
• Monoisotopic Mass: 323.15935418
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1nc(on1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1noc(n1)C)C(=O)O)N(C)C
• InChI: InChI=1S/C14H21N5O4/c1-9-15-11(16-23-9)6-18-4-10-5-19(13(22)17(2)3)8-14(10,7-18)12(20)21/h10H,4-8H2,1-3H3,(H,20,21)/t10-,14-/m0/s1
• InChIKey: QFCGNNQLVMZFOO-HZMBPMFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.396757
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.2825713
• LogD (pH = 7.4): -3.856267
• Log P: -3.274551
• Molar Refractivity: 81.5791 cm^3
• Polarizability: 30.564924 Å^3
• Polar Surface Area: 103.01 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: -0.07
• LOG S: -2.81
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 3