3-[1-(furan-2-ylmethyl)piperidin-4-yl]-9-methyl-3,9-diazaspiro[5.6]dodecane

• ChemBase ID: 421073
• Molecular Formular: C21H35N3O
• Molecular Mass: 345.5221
• Monoisotopic Mass: 345.27801276
• SMILES: N1(C2CCN(Cc3occc3)CC2)CCC2(CC1)CCN(CCC2)C
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C21H35N3O/c1-22-11-3-7-21(8-14-22)9-15-24(16-10-21)19-5-12-23(13-6-19)18-20-4-2-17-25-20/h2,4,17,19H,3,5-16,18H2,1H3
• InChIKey: FRRFUBAXAFJFEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(furan-2-ylmethyl)piperidin-4-yl]-9-methyl-3,9-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 3-[1-(furan-2-ylmethyl)piperidin-4-yl]-9-methyl-3,9-diazaspiro[5.6]dodecane
• Synonyms: 3-[1-(2-furylmethyl)piperidin-4-yl]-9-methyl-3,9-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -6.180468
• LogD (pH = 7.4): -2.4133272
• Log P: 2.1268
• Molar Refractivity: 104.7343 cm^3
• Polarizability: 40.905514 Å^3
• Polar Surface Area: 22.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.09
• LOG S: -3.35
• Polar Surface Area: 22.86 Å^2
• Rotatable Bonds: 3