3-hexyl-8-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 315893
• Molecular Formular: C20H32N4O3
• Molecular Mass: 376.49308
• Monoisotopic Mass: 376.2474409
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCn1nc(cc1)C)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C20H32N4O3/c1-3-4-5-6-11-23-16-20(27-19(23)26)9-14-22(15-10-20)18(25)8-13-24-12-7-17(2)21-24/h7,12H,3-6,8-11,13-16H2,1-2H3
• InChIKey: UWCONHLLCXFCHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-8-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-hexyl-8-[3-(3-methylpyrazol-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-hexyl-8-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7250783
• LogD (pH = 7.4): 1.7261398
• Log P: 1.7261534
• Molar Refractivity: 114.2946 cm^3
• Polarizability: 40.040592 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.34
• LOG S: -4.8
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 8