8-{1-[(4-phenylphenyl)methyl]-1H-1,2,3,4-tetrazol-5-yl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 570389
• Molecular Formular: C22H24N6O
• Molecular Mass: 388.46556
• Monoisotopic Mass: 388.20115942
• SMILES: c1(n(nnn1)Cc1ccc(c2ccccc2)cc1)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)c1nnnn1Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H24N6O/c29-20-14-22(16-23-20)10-12-27(13-11-22)21-24-25-26-28(21)15-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9H,10-16H2,(H,23,29)
• InChIKey: KXBXSFJTTYNCSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{1-[(4-phenylphenyl)methyl]-1H-1,2,3,4-tetrazol-5-yl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-{1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrazol-5-yl}-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[1-(4-biphenylylmethyl)-1H-tetrazol-5-yl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.948538
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7330022
• LogD (pH = 7.4): 2.7330027
• Log P: 2.7330027
• Molar Refractivity: 124.8497 cm^3
• Polarizability: 43.303112 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -3.06
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4