(3aS,6aS)-2-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 665140
• Molecular Formular: C15H15ClN4O3
• Molecular Mass: 334.7576
• Monoisotopic Mass: 334.08326804
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1C[C@@]2([C@H](C1)CNC2)C(=O)O
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N1C[C@H]2[C@@](C1)(CNC2)C(=O)O
• InChI: InChI=1S/C15H15ClN4O3/c16-10-1-2-12-18-11(6-19(12)5-10)13(21)20-4-9-3-17-7-15(9,8-20)14(22)23/h1-2,5-6,9,17H,3-4,7-8H2,(H,22,23)/t9-,15-/m0/s1
• InChIKey: QMVADSHZMJNWHI-VFZGTOFNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4181225
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5595727
• LogD (pH = 7.4): -2.5504267
• Log P: -2.5505598
• Molar Refractivity: 83.6159 cm^3
• Polarizability: 31.608866 Å^3
• Polar Surface Area: 86.94 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: -0.95
• LOG S: -2.14
• Polar Surface Area: 86.94 Å^2
• Rotatable Bonds: 2