2-(4-{9-oxa-2-azaspiro[5.5]undecane-2-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine

• ChemBase ID: 587241
• Molecular Formular: C14H23N5O2
• Molecular Mass: 293.36472
• Monoisotopic Mass: 293.185175
• SMILES: c1(nnn(c1)CCN)C(=O)N1CC2(CCC1)CCOCC2
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCCC2(C1)CCOCC2
• InChI: InChI=1S/C14H23N5O2/c15-5-7-19-10-12(16-17-19)13(20)18-6-1-2-14(11-18)3-8-21-9-4-14/h10H,1-9,11,15H2
• InChIKey: QIVWEPXWTZWQJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{9-oxa-2-azaspiro[5.5]undecane-2-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-{9-oxa-2-azaspiro[5.5]undecane-2-carbonyl}-1,2,3-triazol-1-yl)ethanamine
• Synonyms: 2-[4-(9-oxa-2-azaspiro[5.5]undec-2-ylcarbonyl)-1H-1,2,3-triazol-1-yl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3220835
• LogD (pH = 7.4): -2.4943388
• Log P: -0.32208756
• Molar Refractivity: 90.329 cm^3
• Polarizability: 30.09147 Å^3
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.82
• LOG S: -1.09
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 3