9-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 700891
• Molecular Formular: C18H29N3O
• Molecular Mass: 303.44236
• Monoisotopic Mass: 303.23106256
• SMILES: C12(N(CCN(C1)C)C)CCN(C/C(=C/c1occc1)/C)CC2
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C/C(=C/c1ccco1)/C)C
• InChI: InChI=1S/C18H29N3O/c1-16(13-17-5-4-12-22-17)14-21-8-6-18(7-9-21)15-19(2)10-11-20(18)3/h4-5,12-13H,6-11,14-15H2,1-3H3/b16-13+
• InChIKey: SQZWAJAKXLAANF-DTQAZKPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 9-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 9-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -4.5742035
• LogD (pH = 7.4): -1.41643
• Log P: 1.6258606
• Molar Refractivity: 92.983 cm^3
• Polarizability: 35.949276 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: 2.66
• LOG S: -2.68
• Polar Surface Area: 22.86 Å^2
• Rotatable Bonds: 3