N-{[8-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide

• ChemBase ID: 347376
• Molecular Formular: C26H34N2O4
• Molecular Mass: 438.55916
• Monoisotopic Mass: 438.25185758
• SMILES: C1(C(=O)N2CCC3(OC(CNC(=O)C4CCCCC4)CC3)CC2)c2c(C(=O)C1)cccc2
• Canonical SMILES: O=C(C1CCCCC1)NCC1CCC2(O1)CCN(CC2)C(=O)C1CC(=O)c2c1cccc2
• InChI: InChI=1S/C26H34N2O4/c29-23-16-22(20-8-4-5-9-21(20)23)25(31)28-14-12-26(13-15-28)11-10-19(32-26)17-27-24(30)18-6-2-1-3-7-18/h4-5,8-9,18-19,22H,1-3,6-7,10-17H2,(H,27,30)
• InChIKey: NQRQALAYCFQWSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[8-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide
• IUPAC Traditional name: N-{[8-(3-oxo-1,2-dihydroindene-1-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide
• Synonyms: N-({8-[(3-oxo-2,3-dihydro-1H-inden-1-yl)carbonyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.321735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.185594
• LogD (pH = 7.4): 2.1855943
• Log P: 2.1855943
• Molar Refractivity: 121.7533 cm^3
• Polarizability: 47.41116 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.56
• LOG S: -5.47
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4