7-[3-(furan-2-yl)propyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase ID: 318494
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: N1(C(=O)CCC2(C1)COCC2)CCCc1occc1
• Canonical SMILES: O=C1CCC2(CN1CCCc1ccco1)COCC2
• InChI: InChI=1S/C15H21NO3/c17-14-5-6-15(7-10-18-12-15)11-16(14)8-1-3-13-4-2-9-19-13/h2,4,9H,1,3,5-8,10-12H2
• InChIKey: VVYDCDBYGNAQFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(furan-2-yl)propyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC Traditional name: 7-[3-(furan-2-yl)propyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• Synonyms: 7-[3-(2-furyl)propyl]-2-oxa-7-azaspiro[4.5]decan-8-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0824735
• LogD (pH = 7.4): 1.0824738
• Log P: 1.0824738
• Molar Refractivity: 71.9331 cm^3
• Polarizability: 27.907282 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.61
• LOG S: -3.2
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 4