7-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 365538
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C16H21N5O3/c1-11-4-5-12(20(11)2)14-19-18-13(23-14)8-21-7-3-6-16(10-21)9-17-15(22)24-16/h4-5H,3,6-10H2,1-2H3,(H,17,22)
• InChIKey: NOALFANCVSLVOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.518638
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1842818
• LogD (pH = 7.4): 0.1445189
• Log P: 0.27610388
• Molar Refractivity: 98.7866 cm^3
• Polarizability: 33.697544 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: 0.2
• LOG S: -2.09
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 3