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

• ChemBase ID: 568376
• Molecular Formular: C19H24N6O3
• Molecular Mass: 384.43226
• Monoisotopic Mass: 384.19098866
• SMILES: c1(nnn(c1)CC)NC(=O)c1cc(CN2CCC3(OC(=O)NC3)CC2)ccc1
• Canonical SMILES: CCn1nnc(c1)NC(=O)c1cccc(c1)CN1CCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C19H24N6O3/c1-2-25-12-16(22-23-25)21-17(26)15-5-3-4-14(10-15)11-24-8-6-19(7-9-24)13-20-18(27)28-19/h3-5,10,12H,2,6-9,11,13H2,1H3,(H,20,27)(H,21,26)
• InChIKey: DGZAUNUPYQNFKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.882773
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8701004
• LogD (pH = 7.4): 0.8605604
• Log P: 1.4063364
• Molar Refractivity: 116.8265 cm^3
• Polarizability: 39.225655 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.38
• LOG S: -2.33
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 5