3-(furan-3-ylmethyl)-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 410844
• Molecular Formular: C16H27N3O
• Molecular Mass: 277.40508
• Monoisotopic Mass: 277.2154125
• SMILES: C12(N(CCCN(C1)C)C)CCN(Cc1cocc1)CC2
• Canonical SMILES: CN1CCCN(C2(C1)CCN(CC2)Cc1cocc1)C
• InChI: InChI=1S/C16H27N3O/c1-17-7-3-8-18(2)16(14-17)5-9-19(10-6-16)12-15-4-11-20-13-15/h4,11,13H,3,5-10,12,14H2,1-2H3
• InChIKey: GDDVDBMRDDNUSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-3-ylmethyl)-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 3-(furan-3-ylmethyl)-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 3-(3-furylmethyl)-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -5.524871
• LogD (pH = 7.4): -2.4455416
• Log P: 0.9125423
• Molar Refractivity: 83.3703 cm^3
• Polarizability: 32.41612 Å^3
• Polar Surface Area: 22.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.73
• LOG S: -1.69
• Polar Surface Area: 22.86 Å^2
• Rotatable Bonds: 2