2-ethyl-8-{2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 784656
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: n1(nnnc1)c1ccc(CC(=O)N2CCC3(CN(C(=O)C3)CC)CC2)cc1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H24N6O2/c1-2-23-13-19(12-18(23)27)7-9-24(10-8-19)17(26)11-15-3-5-16(6-4-15)25-14-20-21-22-25/h3-6,14H,2,7-13H2,1H3
• InChIKey: WNCGAOPBOZNKQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-8-{2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-ethyl-8-{2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]acetyl}-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-ethyl-8-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.08561026
• LogD (pH = 7.4): 0.08561059
• Log P: 0.08561059
• Molar Refractivity: 103.2258 cm^3
• Polarizability: 38.73211 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.82
• LOG S: -2.59
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4