2-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]-6-methylimidazo[1,2-a]pyridine

• ChemBase ID: 372676
• Molecular Formular: C15H20N4
• Molecular Mass: 256.3461
• Monoisotopic Mass: 256.16879666
• SMILES: n12c(nc(c1)CN1[C@H]3[C@@H](CC1)CNC3)ccc(c2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CN1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C15H20N4/c1-11-2-3-15-17-13(10-19(15)8-11)9-18-5-4-12-6-16-7-14(12)18/h2-3,8,10,12,14,16H,4-7,9H2,1H3/t12-,14+/m0/s1
• InChIKey: TULYTARBGVTPPV-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]-6-methylimidazo[1,2-a]pyridine
• IUPAC Traditional name: 2-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylmethyl]-6-methylimidazo[1,2-a]pyridine
• Synonyms: 2-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylmethyl]-6-methylimidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1328201
• LogD (pH = 7.4): -2.177125
• Log P: 0.8854286
• Molar Refractivity: 76.9739 cm^3
• Polarizability: 29.539375 Å^3
• Polar Surface Area: 32.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.01
• LOG S: -0.93
• Polar Surface Area: 32.57 Å^2
• Rotatable Bonds: 2