2-methyl-8-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecane

• ChemBase ID: 537340
• Molecular Formular: C14H26N6
• Molecular Mass: 278.39644
• Monoisotopic Mass: 278.22189486
• SMILES: n1nn(cn1)CCCN1CC2(CN(CCC2)C)CCC1
• Canonical SMILES: CN1CCCC2(C1)CCCN(C2)CCCn1cnnn1
• InChI: InChI=1S/C14H26N6/c1-18-7-2-5-14(11-18)6-3-8-19(12-14)9-4-10-20-13-15-16-17-20/h13H,2-12H2,1H3
• InChIKey: CMEUUNOBZSHVJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecane
• IUPAC Traditional name: 2-methyl-8-[3-(1,2,3,4-tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecane
• Synonyms: 2-methyl-8-[3-(1H-tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -5.1720185
• LogD (pH = 7.4): -2.5729177
• Log P: 0.42366692
• Molar Refractivity: 93.8017 cm^3
• Polarizability: 30.849237 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0
• Log P: 1.24
• LOG S: 0.3