9-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 561939
• Molecular Formular: C21H28ClN3O
• Molecular Mass: 373.91952
• Monoisotopic Mass: 373.19209021
• SMILES: c1(oc(cc1)CN1CCC2(N(CCN(C2)C)C)CC1)c1c(Cl)cccc1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)Cc1ccc(o1)c1ccccc1Cl)C
• InChI: InChI=1S/C21H28ClN3O/c1-23-13-14-24(2)21(16-23)9-11-25(12-10-21)15-17-7-8-20(26-17)18-5-3-4-6-19(18)22/h3-8H,9-16H2,1-2H3
• InChIKey: DZJVWZQAWMUXID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 9-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 9-{[5-(2-chlorophenyl)-2-furyl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.538479
• LogD (pH = 7.4): -0.5126891
• Log P: 2.9438548
• Molar Refractivity: 108.2009 cm^3
• Polarizability: 43.421886 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: 3.32
• LOG S: -3.75
• Polar Surface Area: 22.86 Å^2
• Rotatable Bonds: 3