N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1H-indole-5-carboxamide

• ChemBase ID: 331967
• Molecular Formular: C26H31N3O2
• Molecular Mass: 417.54324
• Monoisotopic Mass: 417.24162725
• SMILES: C(=O)(c1cc2c([nH]cc2)cc1)NCC1OC2(CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1C
• InChI: InChI=1S/C26H31N3O2/c1-19-4-2-3-5-22(19)18-29-14-11-26(12-15-29)10-8-23(31-26)17-28-25(30)21-6-7-24-20(16-21)9-13-27-24/h2-7,9,13,16,23,27H,8,10-12,14-15,17-18H2,1H3,(H,28,30)
• InChIKey: ABRIRXWCMRXDNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1H-indole-5-carboxamide
• IUPAC Traditional name: N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1H-indole-5-carboxamide
• Synonyms: N-{[8-(2-methylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-1H-indole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913019
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7669443
• LogD (pH = 7.4): 2.4873827
• Log P: 3.7533824
• Molar Refractivity: 124.3688 cm^3
• Polarizability: 48.931187 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.3
• LOG S: -6.19
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 5