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

• ChemBase ID: 829099
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: [C@]12(CN(C(=O)CCc3nc4n(c3)cccc4)C[C@@H]1CNC2)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CNC2)C(=O)O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C17H20N4O3/c22-15(5-4-13-9-20-6-2-1-3-14(20)19-13)21-8-12-7-18-10-17(12,11-21)16(23)24/h1-3,6,9,12,18H,4-5,7-8,10-11H2,(H,23,24)/t12-,17-/m0/s1
• InChIKey: FRSBDLNUGWXXPE-SJCJKPOMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1830676
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.98256
• LogD (pH = 7.4): -3.2689145
• Log P: -3.2452173
• Molar Refractivity: 87.4117 cm^3
• Polarizability: 33.529366 Å^3
• Polar Surface Area: 86.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.59
• LOG S: -1.55
• Polar Surface Area: 86.94 Å^2
• Rotatable Bonds: 4