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

• ChemBase ID: 357542
• Molecular Formular: C17H25N5O4
• Molecular Mass: 363.4115
• Monoisotopic Mass: 363.19065431
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)C(=O)CCn1nc(cc1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O)CCn1ccc(n1)C
• InChI: InChI=1S/C17H25N5O4/c1-12-4-6-22(18-12)7-5-14(23)20-8-13-9-21(16(26)19(2)3)11-17(13,10-20)15(24)25/h4,6,13H,5,7-11H2,1-3H3,(H,24,25)/t13-,17-/m0/s1
• InChIKey: QKHYKGRVVJRDAQ-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0135126
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0668721
• LogD (pH = 7.4): -4.6976776
• Log P: -1.8225366
• Molar Refractivity: 104.3634 cm^3
• Polarizability: 35.577545 Å^3
• Polar Surface Area: 98.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.19
• LOG S: -3.32
• Polar Surface Area: 98.98 Å^2
• Rotatable Bonds: 4