8-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 699098
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C17H23N5O3/c1-12-4-5-13(21(12)2)15-20-19-14(24-15)10-22-8-3-6-17(7-9-22)11-18-16(23)25-17/h4-5H,3,6-11H2,1-2H3,(H,18,23)
• InChIKey: XSSITWYDDZIVRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.782567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8646371
• LogD (pH = 7.4): -0.153682
• Log P: 0.33606362
• Molar Refractivity: 103.652 cm^3
• Polarizability: 35.53048 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.29
• LOG S: -2.27
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 3