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

• ChemBase ID: 691455
• Molecular Formular: C18H30N4O3
• Molecular Mass: 350.4558
• Monoisotopic Mass: 350.23179084
• SMILES: n1c(noc1CN1CC2(CN(C(=O)CC2)CCOC)CCC1)C(C)C
• Canonical SMILES: COCCN1CC2(CCCN(C2)Cc2onc(n2)C(C)C)CCC1=O
• InChI: InChI=1S/C18H30N4O3/c1-14(2)17-19-15(25-20-17)11-21-8-4-6-18(12-21)7-5-16(23)22(13-18)9-10-24-3/h14H,4-13H2,1-3H3
• InChIKey: DSDHGWYQDGNQFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.13451964
• LogD (pH = 7.4): 1.4559851
• Log P: 1.5844826
• Molar Refractivity: 96.4212 cm^3
• Polarizability: 36.827435 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.23
• LOG S: -2.81
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 6