3-methyl-8-{[4-(propan-2-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 601942
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1ccc(cc1)C(C)C)CCC2)C
• Canonical SMILES: CC(c1ccc(cc1)CN1CCCC2(CC1)CN(C(=O)O2)C)C
• InChI: InChI=1S/C19H28N2O2/c1-15(2)17-7-5-16(6-8-17)13-21-11-4-9-19(10-12-21)14-20(3)18(22)23-19/h5-8,15H,4,9-14H2,1-3H3
• InChIKey: AUYCQGRMOLGPHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-8-{[4-(propan-2-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-[(4-isopropylphenyl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-(4-isopropylbenzyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.02846598
• LogD (pH = 7.4): 1.5396867
• Log P: 3.3022497
• Molar Refractivity: 92.7026 cm^3
• Polarizability: 36.157837 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.43
• LOG S: -3.43
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3