1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-3-(3-methoxy-4-methylphenyl)propan-1-one

• ChemBase ID: 716409
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: C12(N(CCN(C2)C)C)CCN(C(=O)CCc2cc(c(cc2)C)OC)CC1
• Canonical SMILES: COc1cc(CCC(=O)N2CCC3(CC2)CN(C)CCN3C)ccc1C
• InChI: InChI=1S/C21H33N3O2/c1-17-5-6-18(15-19(17)26-4)7-8-20(25)24-11-9-21(10-12-24)16-22(2)13-14-23(21)3/h5-6,15H,7-14,16H2,1-4H3
• InChIKey: IOBUWICZTUFMOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-3-(3-methoxy-4-methylphenyl)propan-1-one
• IUPAC Traditional name: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-3-(3-methoxy-4-methylphenyl)propan-1-one
• Synonyms: 9-[3-(3-methoxy-4-methylphenyl)propanoyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.347859
• LogD (pH = 7.4): 0.2551834
• Log P: 1.8494169
• Molar Refractivity: 106.4774 cm^3
• Polarizability: 41.35794 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: 2.35
• LOG S: -3.83
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4