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

• ChemBase ID: 724900
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: [C@]12(CN(C(=O)Cc3n4c(nc3C)cccc4)C[C@@H]1CNC2)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CNC2)C(=O)O)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C17H20N4O3/c1-11-13(21-5-3-2-4-14(21)19-11)6-15(22)20-8-12-7-18-9-17(12,10-20)16(23)24/h2-5,12,18H,6-10H2,1H3,(H,23,24)/t12-,17-/m0/s1
• InChIKey: FAWURGUJSHKWDN-SJCJKPOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1667085
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.2307496
• LogD (pH = 7.4): -3.5344508
• Log P: -3.5122905
• Molar Refractivity: 87.7035 cm^3
• Polarizability: 33.455093 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: -0.54
• LOG S: -2.44
• Polar Surface Area: 86.94 Å^2
• Rotatable Bonds: 3