2-methyl-4-phenyl-9-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,9-diazaspiro[5.5]undecane

• ChemBase ID: 314409
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: n1c(oc(n1)CN1CCC2(CC(CN(C2)C)c2ccccc2)CC1)C(C)C
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)Cc1nnc(o1)C(C)C)c1ccccc1
• InChI: InChI=1S/C22H32N4O/c1-17(2)21-24-23-20(27-21)15-26-11-9-22(10-12-26)13-19(14-25(3)16-22)18-7-5-4-6-8-18/h4-8,17,19H,9-16H2,1-3H3
• InChIKey: WGQBMMZDKBNKAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-phenyl-9-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 9-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• Synonyms: 9-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.2289238
• LogD (pH = 7.4): 0.30739364
• Log P: 2.671056
• Molar Refractivity: 110.5986 cm^3
• Polarizability: 42.253033 Å^3
• Polar Surface Area: 45.4 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: 3.73
• LOG S: -4.06
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4