3-{8-benzyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-N,N-dimethylpropanamide

• ChemBase ID: 780705
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(C(=O)CCC2(C1)CN(CCC(=O)N(C)C)CCC2)Cc1ccccc1
• Canonical SMILES: CN(C(=O)CCN1CCCC2(C1)CCC(=O)N(C2)Cc1ccccc1)C
• InChI: InChI=1S/C21H31N3O2/c1-22(2)19(25)10-14-23-13-6-11-21(16-23)12-9-20(26)24(17-21)15-18-7-4-3-5-8-18/h3-5,7-8H,6,9-17H2,1-2H3
• InChIKey: PTNNQMTWAYYUKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{8-benzyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-N,N-dimethylpropanamide
• IUPAC Traditional name: 3-{8-benzyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-N,N-dimethylpropanamide
• Synonyms: 3-(8-benzyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)-N,N-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.0200276
• LogD (pH = 7.4): -0.601609
• Log P: 1.310499
• Molar Refractivity: 104.0084 cm^3
• Polarizability: 40.434948 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.64
• LOG S: -3.21
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5