2-(5-methyl-1,2-oxazole-3-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase ID: 848575
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: c1(C(=O)N2CC3(CN(Cc4ccc(cc4)C(C)C)CCC3)CC2)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H31N3O2/c1-17(2)20-7-5-19(6-8-20)14-25-11-4-9-23(15-25)10-12-26(16-23)22(27)21-13-18(3)28-24-21/h5-8,13,17H,4,9-12,14-16H2,1-3H3
• InChIKey: WSDKGHNQILZVSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1,2-oxazole-3-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(4-isopropylphenyl)methyl]-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(4-isopropylbenzyl)-2-[(5-methyl-3-isoxazolyl)carbonyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.661383
• LogD (pH = 7.4): 2.3422534
• Log P: 3.7384598
• Molar Refractivity: 112.7345 cm^3
• Polarizability: 42.596626 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: 3.72
• LOG S: -4.53
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3