3-hexyl-8-[2-(4-methyl-1H-pyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 852795
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Cn1ncc(c1)C)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)Cn1ncc(c1)C
• InChI: InChI=1S/C19H30N4O3/c1-3-4-5-6-9-22-15-19(26-18(22)25)7-10-21(11-8-19)17(24)14-23-13-16(2)12-20-23/h12-13H,3-11,14-15H2,1-2H3
• InChIKey: SDOFXDHOCRKYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-8-[2-(4-methyl-1H-pyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-hexyl-8-[2-(4-methylpyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-hexyl-8-[(4-methyl-1H-pyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.871089
• LogD (pH = 7.4): 1.8711905
• Log P: 1.8711919
• Molar Refractivity: 110.0449 cm^3
• Polarizability: 38.207405 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.18
• LOG S: -4.56
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7