2-ethyl-8-[2-hydroxy-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 397227
• Molecular Formular: C19H24N6O3
• Molecular Mass: 384.43226
• Monoisotopic Mass: 384.19098866
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CC)CCC2)cc(n2nnnc2)ccc1O
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2cc(ccc2O)n2cnnn2)CCC1=O
• InChI: InChI=1S/C19H24N6O3/c1-2-23-11-19(8-6-17(23)27)7-3-9-24(12-19)18(28)15-10-14(4-5-16(15)26)25-13-20-21-22-25/h4-5,10,13,26H,2-3,6-9,11-12H2,1H3
• InChIKey: UTROWTNUPSHYBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-8-[2-hydroxy-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-8-[2-hydroxy-5-(1,2,3,4-tetrazol-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-8-[2-hydroxy-5-(1H-tetrazol-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.629592
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0520357
• LogD (pH = 7.4): 1.0276556
• Log P: 1.052356
• Molar Refractivity: 105.6023 cm^3
• Polarizability: 39.15689 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.17
• LOG S: -2.88
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 3