(3aS,7aR)-2-(1H-imidazole-2-carbonyl)-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase ID: 773288
• Molecular Formular: C13H18N4O3
• Molecular Mass: 278.30702
• Monoisotopic Mass: 278.13789046
• SMILES: [C@]12(CN(C(=O)c3ncc[nH]3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1ncc[nH]1)C(=O)O
• InChI: InChI=1S/C13H18N4O3/c1-16-5-2-9-6-17(8-13(9,7-16)12(19)20)11(18)10-14-3-4-15-10/h3-4,9H,2,5-8H2,1H3,(H,14,15)(H,19,20)/t9-,13-/m0/s1
• InChIKey: OEYNHLVFXHVJOH-ZANVPECISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,7aR)-2-(1H-imidazole-2-carbonyl)-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC Traditional name: (3aS,7aR)-2-(1H-imidazole-2-carbonyl)-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• Synonyms: (3aS*,7aR*)-2-(1H-imidazol-2-ylcarbonyl)-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8009207
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5430532
• LogD (pH = 7.4): -3.547171
• Log P: -3.5411863
• Molar Refractivity: 71.7312 cm^3
• Polarizability: 27.23558 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.73
• LOG S: -1.92
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 2