8-(1H-indole-5-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 817140
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc3c([nH]cc3)cc1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C21H27N3O3/c1-3-4-15(2)24-14-21(27-20(24)26)8-11-23(12-9-21)19(25)17-5-6-18-16(13-17)7-10-22-18/h5-7,10,13,15,22H,3-4,8-9,11-12,14H2,1-2H3
• InChIKey: OUWQITBAIYPOJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1H-indole-5-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-(1H-indole-5-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-(1H-indol-5-ylcarbonyl)-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.916912
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7357094
• LogD (pH = 7.4): 2.7357097
• Log P: 2.7357097
• Molar Refractivity: 103.5752 cm^3
• Polarizability: 40.90267 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: 2.54
• LOG S: -4.06
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4