N-{[8-(1-oxo-1,2-dihydroisoquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase ID: 458046
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c1(C(=O)N2CCC3(OC(CNC(=O)C)CC3)CC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)C(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C21H25N3O4/c1-14(25)22-12-15-6-7-21(28-15)8-10-24(11-9-21)20(27)18-13-23-19(26)17-5-3-2-4-16(17)18/h2-5,13,15H,6-12H2,1H3,(H,22,25)(H,23,26)
• InChIKey: OXSWEHCODDDWFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[8-(1-oxo-1,2-dihydroisoquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC Traditional name: N-{[8-(1-oxo-2H-isoquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• Synonyms: N-({8-[(1-oxo-1,2-dihydroisoquinolin-4-yl)carbonyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.58263
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.17189248
• LogD (pH = 7.4): -0.1719167
• Log P: -0.1718914
• Molar Refractivity: 104.0205 cm^3
• Polarizability: 39.723904 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.51
• LOG S: -2.87
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 3