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

• ChemBase ID: 572454
• Molecular Formular: C15H23N5O3
• Molecular Mass: 321.37482
• Monoisotopic Mass: 321.18008962
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1nc[nH]c1C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1nc[nH]c1C)C(=O)O)N(C)C
• InChI: InChI=1S/C15H23N5O3/c1-10-12(17-9-16-10)6-19-4-11-5-20(14(23)18(2)3)8-15(11,7-19)13(21)22/h9,11H,4-8H2,1-3H3,(H,16,17)(H,21,22)/t11-,15-/m0/s1
• InChIKey: BBJBQZDUDSJCJS-NHYWBVRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: -0.37
• LOG S: -2.54
• Polar Surface Area: 92.77 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -3.812744
• LogD (pH = 7.4): -3.8136556
• Log P: -3.7817674
• Molar Refractivity: 84.5939 cm^3
• Polarizability: 32.168335 Å^3
• Polar Surface Area: 92.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.278256
• H Acceptors: 5
• H Donor: 2