1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase ID: 780969
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c12n(c(CC(=O)N3[C@@H](COC)CCC3)cn1)cccc2C
• Canonical SMILES: COC[C@H]1CCCN1C(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C16H21N3O2/c1-12-5-3-8-19-14(10-17-16(12)19)9-15(20)18-7-4-6-13(18)11-21-2/h3,5,8,10,13H,4,6-7,9,11H2,1-2H3/t13-/m1/s1
• InChIKey: LJXONRACYKYNKB-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• Synonyms: 3-{2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-8-methylimidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.09544635
• LogD (pH = 7.4): 0.83842254
• Log P: 0.8897188
• Molar Refractivity: 82.033 cm^3
• Polarizability: 30.955717 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.07
• LOG S: -2.21
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4