1,9-dimethyl-4-(1,2-oxazole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 837110
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: N1(C(=O)c2nocc2)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1ccon1
• InChI: InChI=1S/C15H22N4O3/c1-17-7-6-15(5-3-13(17)20)11-19(9-8-18(15)2)14(21)12-4-10-22-16-12/h4,10H,3,5-9,11H2,1-2H3
• InChIKey: ULVGPYXSFXVEKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-dimethyl-4-(1,2-oxazole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1,9-dimethyl-4-(1,2-oxazole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-(3-isoxazolylcarbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5033848
• LogD (pH = 7.4): -0.9127344
• Log P: -0.6152091
• Molar Refractivity: 81.6607 cm^3
• Polarizability: 30.76223 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.43
• LOG S: -1.52
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 1