3-(3-methylbutyl)-8-(quinoxaline-6-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 848922
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc3nccnc3cc1)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc2c(c1)nccn2)C
• InChI: InChI=1S/C21H26N4O3/c1-15(2)5-10-25-14-21(28-20(25)27)6-11-24(12-7-21)19(26)16-3-4-17-18(13-16)23-9-8-22-17/h3-4,8-9,13,15H,5-7,10-12,14H2,1-2H3
• InChIKey: QWPUAVQNSOCKRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbutyl)-8-(quinoxaline-6-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-(3-methylbutyl)-8-(quinoxaline-6-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-(3-methylbutyl)-8-(quinoxalin-6-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8332068
• LogD (pH = 7.4): 1.833224
• Log P: 1.8332243
• Molar Refractivity: 104.0109 cm^3
• Polarizability: 41.43259 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.75
• LOG S: -3.48
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4