8-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 614006
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: n1c(noc1C(C)C)N1CC2(CN(C(=O)CC2)Cc2ncccc2)CCC1
• Canonical SMILES: CC(c1onc(n1)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1)C
• InChI: InChI=1S/C20H27N5O2/c1-15(2)18-22-19(23-27-18)24-11-5-8-20(13-24)9-7-17(26)25(14-20)12-16-6-3-4-10-21-16/h3-4,6,10,15H,5,7-9,11-14H2,1-2H3
• InChIKey: HNPCUCQBABNFKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2-(2-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 2.4157243
• LogD (pH = 7.4): 2.4331841
• Log P: 2.4334116
• Molar Refractivity: 103.6324 cm^3
• Polarizability: 38.898354 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 0
• Log P: 0.68
• LOG S: -1.17
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5