8-[(4-tert-butylphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase ID: 461295
• Molecular Formular: C20H29NO2
• Molecular Mass: 315.44976
• Monoisotopic Mass: 315.21982917
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=C1CCC2(CCN1Cc1ccc(cc1)C(C)(C)C)CCCO2
• InChI: InChI=1S/C20H29NO2/c1-19(2,3)17-7-5-16(6-8-17)15-21-13-12-20(10-4-14-23-20)11-9-18(21)22/h5-8H,4,9-15H2,1-3H3
• InChIKey: QVUKDAIKNPZVIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(4-tert-butylphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC Traditional name: 8-[(4-tert-butylphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• Synonyms: 8-(4-tert-butylbenzyl)-1-oxa-8-azaspiro[4.6]undecan-9-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3159134
• LogD (pH = 7.4): 3.3159137
• Log P: 3.3159137
• Molar Refractivity: 93.4428 cm^3
• Polarizability: 36.474903 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.68
• LOG S: -4.64
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3