4-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 541592
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(C(=O)c2cc(c(cc2)OC)CC=C)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: C=CCc1cc(ccc1OC)C(=O)N1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C21H31N3O2/c1-5-6-17-15-18(7-8-19(17)26-4)20(25)24-14-13-23(3)21(16-24)9-11-22(2)12-10-21/h5,7-8,15H,1,6,9-14,16H2,2-4H3
• InChIKey: ZYKZMMNKMUVLES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 4-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 4-(3-allyl-4-methoxybenzoyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8113025
• LogD (pH = 7.4): 0.41019076
• Log P: 2.0098321
• Molar Refractivity: 107.0711 cm^3
• Polarizability: 40.972095 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.84
• LOG S: -4.23
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4