9-(5-methyl-1,3-oxazole-4-carbonyl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 506427
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC=C)CC2)ncoc1C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)c2ncoc2C)CCC1=O
• InChI: InChI=1S/C17H23N3O3/c1-3-8-20-11-17(5-4-14(20)21)6-9-19(10-7-17)16(22)15-13(2)23-12-18-15/h3,12H,1,4-11H2,2H3
• InChIKey: XRBUSVKBLCAOOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(5-methyl-1,3-oxazole-4-carbonyl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(5-methyl-1,3-oxazole-4-carbonyl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-allyl-9-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Polarizability: 32.569313 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.41433415
• LogD (pH = 7.4): 0.41433445
• Log P: 0.41433445
• Molar Refractivity: 86.7417 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: -0.18
• LOG S: -2.67