7-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 478047
• Molecular Formular: C16H25N7O3
• Molecular Mass: 363.4148
• Monoisotopic Mass: 363.2018877
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C16H25N7O3/c24-14(22-5-1-2-16(12-22)11-18-15(25)26-16)13-10-23(20-19-13)9-8-21-6-3-17-4-7-21/h10,17H,1-9,11-12H2,(H,18,25)
• InChIKey: FEEXIOVXTBTYEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-{1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-({1-[2-(1-piperazinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.390931
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.1008277
• LogD (pH = 7.4): -2.7784069
• Log P: -0.9542488
• Molar Refractivity: 104.7417 cm^3
• Polarizability: 35.848694 Å^3
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -2.12
• LOG S: -1.35
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 4