8-[(5-ethylpyridin-2-yl)methyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 456795
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ncc(cc1)CC)CCC2)Cc1ccncc1
• Canonical SMILES: CCc1ccc(nc1)CN1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C23H30N4O/c1-2-19-4-5-21(25-14-19)16-26-13-3-9-23(17-26)10-6-22(28)27(18-23)15-20-7-11-24-12-8-20/h4-5,7-8,11-12,14H,2-3,6,9-10,13,15-18H2,1H3
• InChIKey: CAJJHUOZBAOQJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(5-ethylpyridin-2-yl)methyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[(5-ethylpyridin-2-yl)methyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(5-ethyl-2-pyridinyl)methyl]-2-(4-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.09326651
• LogD (pH = 7.4): 1.8688388
• Log P: 2.2836835
• Molar Refractivity: 111.0276 cm^3
• Polarizability: 43.26564 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.74
• LOG S: -2.15
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5