1-{4-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-ethylbutan-1-one

• ChemBase ID: 362799
• Molecular Formular: C21H36N4O2
• Molecular Mass: 376.53614
• Monoisotopic Mass: 376.28382641
• SMILES: c1(c(onc1C)C)CN1CC2(N(CC1)C)CCN(C(=O)C(CC)CC)CC2
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CN(CCN2C)Cc1c(C)noc1C)CC
• InChI: InChI=1S/C21H36N4O2/c1-6-18(7-2)20(26)25-10-8-21(9-11-25)15-24(13-12-23(21)5)14-19-16(3)22-27-17(19)4/h18H,6-15H2,1-5H3
• InChIKey: DOKUEESWPMJRJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-ethylbutan-1-one
• IUPAC Traditional name: 1-{4-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-ethylbutan-1-one
• Synonyms: 4-[(3,5-dimethylisoxazol-4-yl)methyl]-9-(2-ethylbutanoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0365654
• LogD (pH = 7.4): 0.72797596
• Log P: 1.7673677
• Molar Refractivity: 109.8493 cm^3
• Polarizability: 42.102222 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.0
• LOG S: -3.65
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 5