2-(2-methoxyphenoxy)-N-{[8-(thiophene-2-sulfonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase ID: 313318
• Molecular Formular: C22H28N2O6S2
• Molecular Mass: 480.59752
• Monoisotopic Mass: 480.13887863
• SMILES: S(=O)(=O)(c1sccc1)N1CCC2(OC(CNC(=O)COc3c(OC)cccc3)CC2)CC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCC2(O1)CCN(CC2)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C22H28N2O6S2/c1-28-18-5-2-3-6-19(18)29-16-20(25)23-15-17-8-9-22(30-17)10-12-24(13-11-22)32(26,27)21-7-4-14-31-21/h2-7,14,17H,8-13,15-16H2,1H3,(H,23,25)
• InChIKey: PPBLGMVPIKQARN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenoxy)-N-{[8-(thiophene-2-sulfonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-(2-methoxyphenoxy)-N-{[8-(thiophene-2-sulfonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• Synonyms: 2-(2-methoxyphenoxy)-N-{[8-(2-thienylsulfonyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.301126
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.704681
• LogD (pH = 7.4): 1.704681
• Log P: 1.704681
• Molar Refractivity: 119.6702 cm^3
• Polarizability: 47.87658 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.0
• LOG S: -4.5
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 6