N-{[8-(propan-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 584948
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(nc[nH]n1)c1c(C(=O)NCC2OC3(CCN(CC3)C(C)C)CC2)cccc1
• Canonical SMILES: CC(N1CCC2(CC1)CCC(O2)CNC(=O)c1ccccc1c1n[nH]cn1)C
• InChI: InChI=1S/C21H29N5O2/c1-15(2)26-11-9-21(10-12-26)8-7-16(28-21)13-22-20(27)18-6-4-3-5-17(18)19-23-14-24-25-19/h3-6,14-16H,7-13H2,1-2H3,(H,22,27)(H,23,24,25)
• InChIKey: XCEDMLKLKNVNKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[8-(propan-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-({8-isopropyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-[(8-isopropyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.743338
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5843551
• LogD (pH = 7.4): -0.19216558
• Log P: 0.91016865
• Molar Refractivity: 121.0685 cm^3
• Polarizability: 42.225357 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.99
• LOG S: -4.55
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 5