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

• ChemBase ID: 662655
• 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)CCc1ncc[nH]1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)CCc1ncc[nH]1)C(=O)O)N(C)C
• InChI: InChI=1S/C15H23N5O3/c1-18(2)14(23)20-8-11-7-19(6-3-12-16-4-5-17-12)9-15(11,10-20)13(21)22/h4-5,11H,3,6-10H2,1-2H3,(H,16,17)(H,21,22)/t11-,15-/m0/s1
• InChIKey: KVAJPMVDPBGRKK-NHYWBVRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3187225
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.759456
• LogD (pH = 7.4): -3.9893014
• Log P: -3.9669616
• Molar Refractivity: 83.9928 cm^3
• Polarizability: 32.17063 Å^3
• Polar Surface Area: 92.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.21
• LOG S: -2.67
• Polar Surface Area: 92.77 Å^2
• Rotatable Bonds: 4