N-({8-[(4-ethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 320230
• Molecular Formular: C23H31N3O2S
• Molecular Mass: 413.57614
• Monoisotopic Mass: 413.21369825
• SMILES: c1(nc(sc1)C)C(=O)NCC1OC2(CCN(Cc3ccc(cc3)CC)CC2)CC1
• Canonical SMILES: CCc1ccc(cc1)CN1CCC2(CC1)CCC(O2)CNC(=O)c1csc(n1)C
• InChI: InChI=1S/C23H31N3O2S/c1-3-18-4-6-19(7-5-18)15-26-12-10-23(11-13-26)9-8-20(28-23)14-24-22(27)21-16-29-17(2)25-21/h4-7,16,20H,3,8-15H2,1-2H3,(H,24,27)
• InChIKey: VTUMSDSDKJELBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({8-[(4-ethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-({8-[(4-ethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• Synonyms: N-{[8-(4-ethylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.30374268
• LogD (pH = 7.4): 2.0320406
• Log P: 3.266897
• Molar Refractivity: 117.1604 cm^3
• Polarizability: 45.0845 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.612432
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 4.28
• LOG S: -6.11
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1