7-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 695963
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)CN1Cc3c(CC1)cccc3)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O3/c22-15-9-18(17(24)19-15)6-8-21(12-18)16(23)11-20-7-5-13-3-1-2-4-14(13)10-20/h1-4H,5-12H2,(H,19,22,24)
• InChIKey: KVXRGQNYDGPWEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 88.7492 cm^3
• Polarizability: 34.196655 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.11084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.793045
• LogD (pH = 7.4): -0.28442353
• Log P: -0.057274036

供应商提供(Chembridge)

• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 1.06
• LOG S: -3.0