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

• ChemBase ID: 552424
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1nc(c(n1C)C)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1nc(c(n1C)C)C)C(=O)O)C1CCC1
• InChI: InChI=1S/C19H28N4O3/c1-12-13(2)21(3)16(20-12)9-22-7-15-8-23(17(24)14-5-4-6-14)11-19(15,10-22)18(25)26/h14-15H,4-11H2,1-3H3,(H,25,26)/t15-,19-/m0/s1
• InChIKey: AGMNKFQLIVSPCG-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3517869
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5016282
• LogD (pH = 7.4): -2.5760229
• Log P: -2.4901774
• Molar Refractivity: 97.4614 cm^3
• Polarizability: 37.473083 Å^3
• Polar Surface Area: 78.67 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: 1.42
• LOG S: -3.04
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4