1'-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase ID: 853020
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c12n(c(CC(=O)N3CC4(Oc5c(C(=O)C4)cccc5)CC3)cn1)cccc2C
• Canonical SMILES: O=C(N1CCC2(C1)CC(=O)c1c(O2)cccc1)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C22H21N3O3/c1-15-5-4-9-25-16(13-23-21(15)25)11-20(27)24-10-8-22(14-24)12-18(26)17-6-2-3-7-19(17)28-22/h2-7,9,13H,8,10-12,14H2,1H3
• InChIKey: WWMDZOYZSXOMGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC Traditional name: 1'-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• Synonyms: 1'-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.531737
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6888661
• LogD (pH = 7.4): 1.4318424
• Log P: 1.4831392
• Molar Refractivity: 105.3298 cm^3
• Polarizability: 39.860283 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.88
• LOG S: -4.4
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 2