2-methyl-4-phenyl-9-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecane

• ChemBase ID: 324174
• Molecular Formular: C20H30N6
• Molecular Mass: 354.4924
• Monoisotopic Mass: 354.25319499
• SMILES: n1nn(cn1)CCCN1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)CCCn1cnnn1)c1ccccc1
• InChI: InChI=1S/C20H30N6/c1-24-15-19(18-6-3-2-4-7-18)14-20(16-24)8-12-25(13-9-20)10-5-11-26-17-21-22-23-26/h2-4,6-7,17,19H,5,8-16H2,1H3
• InChIKey: CZVMQVUHBFROFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-phenyl-9-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 2-methyl-4-phenyl-9-[3-(1,2,3,4-tetrazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecane
• Synonyms: 2-methyl-4-phenyl-9-[3-(1H-tetrazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.872948
• LogD (pH = 7.4): -2.2532418
• Log P: 1.7665362
• Molar Refractivity: 118.5223 cm^3
• Polarizability: 40.366817 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.88
• LOG S: -3.24
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5