3-(dimethyl-1,2-oxazole-4-carbonyl)-9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane

• ChemBase ID: 613782
• Molecular Formular: C21H35N3O2
• Molecular Mass: 361.5215
• Monoisotopic Mass: 361.27292738
• SMILES: c1(C(=O)N2CCC3(CC2)CCN(CCC(C)(C)C)CC3)c(onc1C)C
• Canonical SMILES: Cc1noc(c1C(=O)N1CCC2(CC1)CCN(CC2)CCC(C)(C)C)C
• InChI: InChI=1S/C21H35N3O2/c1-16-18(17(2)26-22-16)19(25)24-14-9-21(10-15-24)7-12-23(13-8-21)11-6-20(3,4)5/h6-15H2,1-5H3
• InChIKey: YFWDICNISLZGJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1,2-oxazole-4-carbonyl)-9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 3-(dimethyl-1,2-oxazole-4-carbonyl)-9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane
• Synonyms: 3-(3,3-dimethylbutyl)-9-[(3,5-dimethylisoxazol-4-yl)carbonyl]-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.84304446
• LogD (pH = 7.4): 0.38862583
• Log P: 2.5582163
• Molar Refractivity: 106.7009 cm^3
• Polarizability: 40.36818 Å^3
• Polar Surface Area: 49.58 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: 2.53
• LOG S: -4.0
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4