1,9-dimethyl-4-{[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]methyl}-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 448301
• Molecular Formular: C21H31N5
• Molecular Mass: 353.50434
• Monoisotopic Mass: 353.25794602
• SMILES: c1(nc2c(n1CC=C)cccc2)CN1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: C=CCn1c(CN2CCN(C3(C2)CCN(CC3)C)C)nc2c1cccc2
• InChI: InChI=1S/C21H31N5/c1-4-11-26-19-8-6-5-7-18(19)22-20(26)16-25-15-14-24(3)21(17-25)9-12-23(2)13-10-21/h4-8H,1,9-17H2,2-3H3
• InChIKey: UPNKTPUNGYEQCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-dimethyl-4-{[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]methyl}-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 1,9-dimethyl-4-{[1-(prop-2-en-1-yl)-1,3-benzodiazol-2-yl]methyl}-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 4-[(1-allyl-1H-benzimidazol-2-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.0642674
• LogD (pH = 7.4): -0.5581597
• Log P: 2.0266876
• Molar Refractivity: 108.2884 cm^3
• Polarizability: 43.385044 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: 3.46
• LOG S: -3.72
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 4