6-(4-methyl-1,3-oxazole-5-carbonyl)-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane

• ChemBase ID: 371797
• Molecular Formular: C26H32N4O3
• Molecular Mass: 448.55728
• Monoisotopic Mass: 448.2474409
• SMILES: c1(C(=O)N2CCC3(C(C(=O)N4CCN(CC4)C/C=C/c4ccccc4)C3)CC2)c(nco1)C
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ocnc1C)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C26H32N4O3/c1-20-23(33-19-27-20)25(32)29-12-9-26(10-13-29)18-22(26)24(31)30-16-14-28(15-17-30)11-5-8-21-6-3-2-4-7-21/h2-8,19,22H,9-18H2,1H3/b8-5+
• InChIKey: BRSIBNOPJUYNGC-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methyl-1,3-oxazole-5-carbonyl)-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane
• IUPAC Traditional name: 6-(4-methyl-1,3-oxazole-5-carbonyl)-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane
• Synonyms: 6-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-1-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-6-azaspiro[2.5]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.24054754
• LogD (pH = 7.4): 1.2311062
• Log P: 1.2828698
• Molar Refractivity: 128.3085 cm^3
• Polarizability: 48.518078 Å^3
• Polar Surface Area: 69.89 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: 1.13
• LOG S: -3.15
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 5