8-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 314471
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nc(no1)CC)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)Cc1onc(n1)CC
• InChI: InChI=1S/C21H28N4O3/c1-3-18-22-19(28-23-18)14-24-9-7-21(8-10-24)12-20(26)25(15-21)13-16-5-4-6-17(11-16)27-2/h4-6,11H,3,7-10,12-15H2,1-2H3
• InChIKey: HSLDNMUFKNAQOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Polarizability: 40.85673 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.66485447
• LogD (pH = 7.4): 1.9977303
• Log P: 2.130465
• Molar Refractivity: 107.432 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 0
• Log P: 2.08
• LOG S: -3.78