8-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 432862
• Molecular Formular: C16H24N6O3
• Molecular Mass: 348.40016
• Monoisotopic Mass: 348.19098866
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C16H24N6O3/c17-11-1-3-12(4-2-11)22-9-13(19-20-22)14(23)21-7-5-16(6-8-21)10-18-15(24)25-16/h9,11-12H,1-8,10,17H2,(H,18,24)/t11-,12+
• InChIKey: YYLSOUPYTVBRJG-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-{1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-{[1-(cis-4-aminocyclohexyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.332746
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6165912
• LogD (pH = 7.4): -3.329477
• Log P: -0.713458
• Molar Refractivity: 100.5292 cm^3
• Polarizability: 34.319572 Å^3
• Polar Surface Area: 115.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.46
• LOG S: -1.8
• Polar Surface Area: 115.37 Å^2
• Rotatable Bonds: 2