8-(dimethyl-1,3-oxazole-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 617558
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCC(C)C)CCC2)nc(oc1C)C
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)c2nc(oc2C)C)CCC1=O)C
• InChI: InChI=1S/C20H31N3O3/c1-14(2)7-11-22-12-20(9-6-17(22)24)8-5-10-23(13-20)19(25)18-15(3)26-16(4)21-18/h14H,5-13H2,1-4H3
• InChIKey: ISWNRDHXUYITFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(dimethyl-1,3-oxazole-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(dimethyl-1,3-oxazole-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5729744
• LogD (pH = 7.4): 1.5729749
• Log P: 1.5729749
• Molar Refractivity: 100.2879 cm^3
• Polarizability: 38.242958 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.75
• LOG S: -2.48
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4