7-methyl-2-({2-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 498779
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2c3c4c(C(=O)OCc4cc2)ccc3)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)Cc1ccc2c3c1cccc3C(=O)OC2
• InChI: InChI=1S/C22H24N2O3/c1-23-10-3-8-22(21(23)26)9-11-24(14-22)12-15-6-7-16-13-27-20(25)18-5-2-4-17(15)19(16)18/h2,4-7H,3,8-14H2,1H3
• InChIKey: FTBWBVUSIKDBQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-({2-oxo-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-8-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-methyl-2-({2-oxo-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-8-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-methyl-2-[(1-oxo-1H,3H-benzo[de]isochromen-6-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.048596
• LogD (pH = 7.4): -0.13361162
• Log P: 2.4107327
• Molar Refractivity: 104.2437 cm^3
• Polarizability: 41.21617 Å^3
• Polar Surface Area: 49.85 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: 1.88
• LOG S: -3.46
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2