2-(acetamidomethyl)-N-(2,4,6-trimethylpyridin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase ID: 743392
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: C(=O)(Nc1c(nc(cc1C)C)C)N1CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)C(=O)Nc1c(C)cc(nc1C)C
• InChI: InChI=1S/C20H30N4O3/c1-13-11-14(2)22-15(3)18(13)23-19(26)24-9-7-20(8-10-24)6-5-17(27-20)12-21-16(4)25/h11,17H,5-10,12H2,1-4H3,(H,21,25)(H,23,26)
• InChIKey: STWRBTVMEYMKLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(acetamidomethyl)-N-(2,4,6-trimethylpyridin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC Traditional name: 2-(acetamidomethyl)-N-(2,4,6-trimethylpyridin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• Synonyms: 2-[(acetylamino)methyl]-N-(2,4,6-trimethylpyridin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.704806
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8974199
• LogD (pH = 7.4): 0.17708728
• Log P: 0.25563422
• Molar Refractivity: 104.4283 cm^3
• Polarizability: 39.624973 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.57
• LOG S: -2.42
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3