N-(3-phenylpropyl)-6-[(2,4,5-trimethylphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 572662
• Molecular Formular: C27H36N2O
• Molecular Mass: 404.58754
• Monoisotopic Mass: 404.28276378
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(Cc1cc(c(cc1C)C)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cc(C)c(cc1C)C)NCCCc1ccccc1
• InChI: InChI=1S/C27H36N2O/c1-20-16-22(3)24(17-21(20)2)19-29-14-11-27(12-15-29)18-25(27)26(30)28-13-7-10-23-8-5-4-6-9-23/h4-6,8-9,16-17,25H,7,10-15,18-19H2,1-3H3,(H,28,30)
• InChIKey: YXVPLWQVTZBCIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-phenylpropyl)-6-[(2,4,5-trimethylphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(3-phenylpropyl)-6-[(2,4,5-trimethylphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-(3-phenylpropyl)-6-(2,4,5-trimethylbenzyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9119005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.233233
• LogD (pH = 7.4): 3.7173235
• Log P: 5.525794
• Molar Refractivity: 126.0152 cm^3
• Polarizability: 48.641167 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.95
• LOG S: -5.79
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7