2-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 489674
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: N1(C(=O)C(Oc2cc3c(cc2)CCC3)(C)C)CC2(C(=O)NCCC2)CC1
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)CCC2)(C)C)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C21H28N2O3/c1-20(2,26-17-8-7-15-5-3-6-16(15)13-17)19(25)23-12-10-21(14-23)9-4-11-22-18(21)24/h7-8,13H,3-6,9-12,14H2,1-2H3,(H,22,24)
• InChIKey: BBJYZMBIGWJREI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.252821
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.671416
• LogD (pH = 7.4): 2.671416
• Log P: 2.671416
• Molar Refractivity: 100.026 cm^3
• Polarizability: 38.70689 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.91
• LOG S: -3.43
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3