2-benzyl-8-[(5-ethylpyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 400042
• Molecular Formular: C24H31N3O
• Molecular Mass: 377.52244
• Monoisotopic Mass: 377.24671263
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ncc(cc1)CC)CCC2)Cc1ccccc1
• Canonical SMILES: CCc1ccc(nc1)CN1CCCC2(C1)CCC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C24H31N3O/c1-2-20-9-10-22(25-15-20)17-26-14-6-12-24(18-26)13-11-23(28)27(19-24)16-21-7-4-3-5-8-21/h3-5,7-10,15H,2,6,11-14,16-19H2,1H3
• InChIKey: BJQUFUXEFKCYTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-8-[(5-ethylpyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-benzyl-8-[(5-ethylpyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-benzyl-8-[(5-ethyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3967831
• LogD (pH = 7.4): 3.076475
• Log P: 3.5013561
• Molar Refractivity: 113.1845 cm^3
• Polarizability: 44.181896 Å^3
• Polar Surface Area: 36.44 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: 3.23
• LOG S: -3.41
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5