N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-phenyl-1H-1,2,3,4-tetrazol-5-amine

• ChemBase ID: 746806
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c1(n(nnn1)c1ccccc1)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)Nc1nnnn1c1ccccc1
• InChI: InChI=1S/C16H21N5O2/c1-2-4-14(5-3-1)21-15(18-19-20-21)17-13-6-9-23-16(12-13)7-10-22-11-8-16/h1-5,13H,6-12H2,(H,17,18,20)
• InChIKey: SUBOQHWNIWQTRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-phenyl-1H-1,2,3,4-tetrazol-5-amine
• IUPAC Traditional name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-phenyl-1,2,3,4-tetrazol-5-amine
• Synonyms: N-1,9-dioxaspiro[5.5]undec-4-yl-1-phenyl-1H-tetrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143058
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0138389
• LogD (pH = 7.4): 1.0138391
• Log P: 1.0138392
• Molar Refractivity: 89.5006 cm^3
• Polarizability: 33.30463 Å^3
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.73
• LOG S: -2.68
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 3