N-(3-{7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-3-oxopropyl)acetamide

• ChemBase ID: 715510
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C(=O)CCNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1)C
• InChI: InChI=1S/C21H29N3O3/c1-16-5-3-6-18(13-16)14-23-11-4-8-21(20(23)27)9-12-24(15-21)19(26)7-10-22-17(2)25/h3,5-6,13H,4,7-12,14-15H2,1-2H3,(H,22,25)
• InChIKey: IFVXSVFQXKMNGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-3-oxopropyl)acetamide
• IUPAC Traditional name: N-(3-{7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-3-oxopropyl)acetamide
• Synonyms: N-{3-[7-(3-methylbenzyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-3-oxopropyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.736575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.73859656
• LogD (pH = 7.4): 0.73859686
• Log P: 0.73859686
• Molar Refractivity: 104.0289 cm^3
• Polarizability: 40.048904 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.01
• LOG S: -2.74
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5