N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase ID: 638573
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: n1(nnnc1)c1ccc(CC(=O)NC2CC3(OCC2)CCOCC3)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)n1cnnn1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C18H23N5O3/c24-17(11-14-1-3-16(4-2-14)23-13-19-21-22-23)20-15-5-8-26-18(12-15)6-9-25-10-7-18/h1-4,13,15H,5-12H2,(H,20,24)
• InChIKey: JYZNRVCQMOBETE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2360935
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.08870728
• LogD (pH = 7.4): -0.08870721
• Log P: -0.0887072
• Molar Refractivity: 97.86 cm^3
• Polarizability: 37.077778 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.08
• LOG S: -3.29
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 4