1-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one

• ChemBase ID: 860940
• Molecular Formular: C21H27NO3
• Molecular Mass: 341.44398
• Monoisotopic Mass: 341.19909373
• SMILES: c12c(c(co1)CC(=O)N1CC3(COCC3)CCC1)c(cc(c2C)C)C
• Canonical SMILES: O=C(N1CCCC2(C1)COCC2)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C21H27NO3/c1-14-9-15(2)19-17(11-25-20(19)16(14)3)10-18(23)22-7-4-5-21(12-22)6-8-24-13-21/h9,11H,4-8,10,12-13H2,1-3H3
• InChIKey: WPWNXAIJBCWORL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one
• IUPAC Traditional name: 1-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone
• Synonyms: 7-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-2-oxa-7-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4329534
• LogD (pH = 7.4): 3.4329534
• Log P: 3.4329534
• Molar Refractivity: 98.7519 cm^3
• Polarizability: 38.852886 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.76
• LOG S: -5.76
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 2