3-methyl-7-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase ID: 689390
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)CN1Cc3c(CC1)cccc3)CC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCN(C2)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H23N3O3/c1-19-12-18(24-17(19)23)7-9-21(13-18)16(22)11-20-8-6-14-4-2-3-5-15(14)10-20/h2-5H,6-13H2,1H3
• InChIKey: FLNJWYWGGNDKDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• Synonyms: 7-(3,4-dihydro-2(1H)-isoquinolinylacetyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9526655
• LogD (pH = 7.4): 0.46679834
• Log P: 0.63819957
• Molar Refractivity: 90.0116 cm^3
• Polarizability: 34.811165 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.38
• LOG S: -2.78
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2