6-(1-benzofuran-2-ylmethyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 405896
• Molecular Formular: C25H32N2O2
• Molecular Mass: 392.53378
• Monoisotopic Mass: 392.24637827
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(Cc1oc3c(c1)cccc3)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cc2c(o1)cccc2)NCCC1=CCCCC1
• InChI: InChI=1S/C25H32N2O2/c28-24(26-13-10-19-6-2-1-3-7-19)22-17-25(22)11-14-27(15-12-25)18-21-16-20-8-4-5-9-23(20)29-21/h4-6,8-9,16,22H,1-3,7,10-15,17-18H2,(H,26,28)
• InChIKey: XXBVAEZMBZFPHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-benzofuran-2-ylmethyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-(1-benzofuran-2-ylmethyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(1-benzofuran-2-ylmethyl)-N-[2-(1-cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.827989
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6163274
• LogD (pH = 7.4): 2.302942
• Log P: 3.6822703
• Molar Refractivity: 116.9146 cm^3
• Polarizability: 46.349815 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.33
• LOG S: -4.84
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6