3-(pentan-2-yl)-8-(1H-pyrrole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 787535
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1[nH]ccc1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ccc[nH]1)C
• InChI: InChI=1S/C17H25N3O3/c1-3-5-13(2)20-12-17(23-16(20)22)7-10-19(11-8-17)15(21)14-6-4-9-18-14/h4,6,9,13,18H,3,5,7-8,10-12H2,1-2H3
• InChIKey: YIFYOSPITOFBQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pentan-2-yl)-8-(1H-pyrrole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-(pentan-2-yl)-8-(1H-pyrrole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-(1-methylbutyl)-8-(1H-pyrrol-2-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760568
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6368328
• LogD (pH = 7.4): 1.6368327
• Log P: 1.6368328
• Molar Refractivity: 87.125 cm^3
• Polarizability: 33.445705 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.78
• LOG S: -2.19
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4