2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 693325
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: C12(C(=O)NCCC2)CN(Cc2cc3c(OC(C3)(C)C)cc2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C19H26N2O2/c1-18(2)11-15-10-14(4-5-16(15)23-18)12-21-9-7-19(13-21)6-3-8-20-17(19)22/h4-5,10H,3,6-9,11-13H2,1-2H3,(H,20,22)
• InChIKey: RSTCHGCXFCIMDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.280721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1354852
• LogD (pH = 7.4): 0.22388992
• Log P: 2.2222445
• Molar Refractivity: 91.1467 cm^3
• Polarizability: 35.409554 Å^3
• Polar Surface Area: 41.57 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: 1.77
• LOG S: -3.0
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2