3-(pentan-2-yl)-8-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 640250
• Molecular Formular: C17H24N8O3
• Molecular Mass: 388.42426
• Monoisotopic Mass: 388.19713667
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CCC2(OC(=O)N(C2)C(CCC)C)CC1
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1c[nH]nc1n1cnnn1)C
• InChI: InChI=1S/C17H24N8O3/c1-3-4-12(2)24-10-17(28-16(24)27)5-7-23(8-6-17)15(26)13-9-18-20-14(13)25-11-19-21-22-25/h9,11-12H,3-8,10H2,1-2H3,(H,18,20)
• InChIKey: PKWBDJUDMIAVIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pentan-2-yl)-8-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-(pentan-2-yl)-8-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-(1-methylbutyl)-8-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.997141
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5729966
• LogD (pH = 7.4): 0.57301223
• Log P: 0.5730135
• Molar Refractivity: 103.4245 cm^3
• Polarizability: 37.35168 Å^3
• Polar Surface Area: 122.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.01
• LOG S: -3.35
• Polar Surface Area: 122.13 Å^2
• Rotatable Bonds: 5