7,11-dimethyl-3-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 487231
• Molecular Formular: C19H33N5
• Molecular Mass: 331.49882
• Monoisotopic Mass: 331.27359608
• SMILES: c1(c(n(nc1)CC=C)C)CN1CCC2(N(CCCN(C2)C)C)CC1
• Canonical SMILES: C=CCn1ncc(c1C)CN1CCC2(CC1)CN(C)CCCN2C
• InChI: InChI=1S/C19H33N5/c1-5-9-24-17(2)18(14-20-24)15-23-12-7-19(8-13-23)16-21(3)10-6-11-22(19)4/h5,14H,1,6-13,15-16H2,2-4H3
• InChIKey: IEDKGUMRKZFVFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,11-dimethyl-3-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 7,11-dimethyl-3-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 3-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.075787
• LogD (pH = 7.4): -1.9684294
• Log P: 1.130968
• Molar Refractivity: 114.0727 cm^3
• Polarizability: 39.419373 Å^3
• Polar Surface Area: 27.54 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: 1.81
• LOG S: -2.15
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 4