N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase ID: 537184
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCC(N1Cc2c(CC1)cccc2)(C)C
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCC(N1CCc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C22H30N2O3/c1-21(2,24-12-9-16-7-3-4-8-17(16)14-24)15-23-20(26)18-13-19(25)27-22(18)10-5-6-11-22/h3-4,7-8,18H,5-6,9-15H2,1-2H3,(H,23,26)
• InChIKey: KHFXMNXZBOAWBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• Synonyms: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-methylpropyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.70788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07631183
• LogD (pH = 7.4): 1.850407
• Log P: 2.7035651
• Molar Refractivity: 104.414 cm^3
• Polarizability: 41.02518 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -3.61
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4