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

• ChemBase ID: 344598
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1[nH]ccc1)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C18H27N3O3/c1-2-3-4-5-11-21-14-18(24-17(21)23)8-12-20(13-9-18)16(22)15-7-6-10-19-15/h6-7,10,19H,2-5,8-9,11-14H2,1H3
• InChIKey: OGXMCMBGXBWDCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-8-(1H-pyrrole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-hexyl-8-(1H-pyrrole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-hexyl-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): 2.109395
• LogD (pH = 7.4): 2.109395
• Log P: 2.1093953
• Molar Refractivity: 91.9082 cm^3
• Polarizability: 35.2808 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -2.91
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 6