2-ethyl-9-(isoquinoline-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 424519
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC)CC1)c1c2c(cncc2)ccc1
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2cccc3c2ccnc3)CCC1=O
• InChI: InChI=1S/C21H25N3O2/c1-2-23-15-21(8-6-19(23)25)9-12-24(13-10-21)20(26)18-5-3-4-16-14-22-11-7-17(16)18/h3-5,7,11,14H,2,6,8-10,12-13,15H2,1H3
• InChIKey: IAZUMGXQEDLHAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-9-(isoquinoline-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-9-(isoquinoline-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-9-(isoquinolin-5-ylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2692815
• LogD (pH = 7.4): 1.2841995
• Log P: 1.2843939
• Molar Refractivity: 101.1338 cm^3
• Polarizability: 39.78311 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.9
• LOG S: -2.53
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2