2-ethyl-9-(1-oxo-1,2-dihydroisoquinoline-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 334218
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC)CC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2c[nH]c(=O)c3c2cccc3)CCC1=O
• InChI: InChI=1S/C21H25N3O3/c1-2-23-14-21(8-7-18(23)25)9-11-24(12-10-21)20(27)17-13-22-19(26)16-6-4-3-5-15(16)17/h3-6,13H,2,7-12,14H2,1H3,(H,22,26)
• InChIKey: SSTGSAZCZANEEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-9-(1-oxo-1,2-dihydroisoquinoline-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-9-(1-oxo-2H-isoquinoline-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-9-[(1-oxo-1,2-dihydroisoquinolin-4-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.582699
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69707656
• LogD (pH = 7.4): 0.6970525
• Log P: 0.69707775
• Molar Refractivity: 102.9613 cm^3
• Polarizability: 39.009323 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.97
• LOG S: -2.71
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 2