2-ethyl-9-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 612120
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(nnc(o1)CN1CCC2(CN(C(=O)CC2)CC)CC1)c1cnccc1
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2nnc(o2)c2cccnc2)CCC1=O
• InChI: InChI=1S/C19H25N5O2/c1-2-24-14-19(6-5-17(24)25)7-10-23(11-8-19)13-16-21-22-18(26-16)15-4-3-9-20-12-15/h3-4,9,12H,2,5-8,10-11,13-14H2,1H3
• InChIKey: HWWMEEYVBUSYHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-9-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-9-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-9-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.0382438
• LogD (pH = 7.4): -0.3733321
• Log P: 0.017697878
• Molar Refractivity: 109.7087 cm^3
• Polarizability: 38.204716 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.47
• LOG S: -2.19
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4