2-benzyl-8-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[5.5]undecane

• ChemBase ID: 541278
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: n1c(noc1CN1CC2(CN(Cc3ccccc3)CCC2)CCC1)c1ncccc1
• Canonical SMILES: c1ccc(cc1)CN1CCCC2(C1)CCCN(C2)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C24H29N5O/c1-2-8-20(9-3-1)16-28-14-6-11-24(18-28)12-7-15-29(19-24)17-22-26-23(27-30-22)21-10-4-5-13-25-21/h1-5,8-10,13H,6-7,11-12,14-19H2
• InChIKey: XKAYWHFLISPUOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-8-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[5.5]undecane
• IUPAC Traditional name: 2-benzyl-8-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[5.5]undecane
• Synonyms: 2-benzyl-8-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.13278446
• LogD (pH = 7.4): 2.0644002
• Log P: 4.12139
• Molar Refractivity: 129.4212 cm^3
• Polarizability: 46.288036 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.63
• LOG S: -2.64
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 5