(3aS,6aS)-2-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 423024
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: [C@@]12([C@H](C(=O)N(C1)Cc1nc3n(c1)ccc(c3)C)CNC2)C(=O)O
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)CN1C[C@@]2([C@H](C1=O)CNC2)C(=O)O
• InChI: InChI=1S/C16H18N4O3/c1-10-2-3-19-6-11(18-13(19)4-10)7-20-9-16(15(22)23)8-17-5-12(16)14(20)21/h2-4,6,12,17H,5,7-9H2,1H3,(H,22,23)/t12-,16-/m0/s1
• InChIKey: ZNRGONOGPURCGP-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-oxo-tetrahydro-3H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0087144
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5139933
• LogD (pH = 7.4): -2.9764829
• Log P: -2.9662669
• Molar Refractivity: 83.0462 cm^3
• Polarizability: 31.621098 Å^3
• Polar Surface Area: 86.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.59
• LOG S: -2.0
• Polar Surface Area: 86.94 Å^2
• Rotatable Bonds: 3