2-(propan-2-yl)-8-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 697565
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: n1c(noc1CN1CC2(CN(C(=O)CC2)C(C)C)CCC1)C(C)C
• Canonical SMILES: CC(c1noc(n1)CN1CCCC2(C1)CCC(=O)N(C2)C(C)C)C
• InChI: InChI=1S/C18H30N4O2/c1-13(2)17-19-15(24-20-17)10-21-9-5-7-18(11-21)8-6-16(23)22(12-18)14(3)4/h13-14H,5-12H2,1-4H3
• InChIKey: JBOYGMLESZUTJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0420375
• LogD (pH = 7.4): 2.3426769
• Log P: 2.4638271
• Molar Refractivity: 94.5451 cm^3
• Polarizability: 36.1112 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.1
• LOG S: -3.43
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4