2-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 629229
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: C12(C(=O)NCCC2)CN(C(=O)CN2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCNC2=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H25N3O2/c23-17(13-21-10-6-15-4-1-2-5-16(15)12-21)22-11-8-19(14-22)7-3-9-20-18(19)24/h1-2,4-5H,3,6-14H2,(H,20,24)
• InChIKey: RDUARSDMCJKXIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-(3,4-dihydro-2(1H)-isoquinolinylacetyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9346064
• LogD (pH = 7.4): 0.57484055
• Log P: 0.8011569
• Molar Refractivity: 93.3267 cm^3
• Polarizability: 35.94454 Å^3
• Polar Surface Area: 52.65 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: 0.88
• LOG S: -2.34
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2