2-(4-{2,7-diazaspiro[4.5]decane-7-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine

• ChemBase ID: 611739
• Molecular Formular: C13H22N6O
• Molecular Mass: 278.35338
• Monoisotopic Mass: 278.18550935
• SMILES: c1(nnn(c1)CCN)C(=O)N1CC2(CNCC2)CCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCCC2(C1)CNCC2
• InChI: InChI=1S/C13H22N6O/c14-4-7-19-8-11(16-17-19)12(20)18-6-1-2-13(10-18)3-5-15-9-13/h8,15H,1-7,9-10,14H2
• InChIKey: ABQKEFXNYGHZJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2,7-diazaspiro[4.5]decane-7-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-{2,7-diazaspiro[4.5]decane-7-carbonyl}-1,2,3-triazol-1-yl)ethanamine
• Synonyms: 2-[4-(2,7-diazaspiro[4.5]dec-7-ylcarbonyl)-1H-1,2,3-triazol-1-yl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -7.1679626
• LogD (pH = 7.4): -6.19351
• Log P: -0.92817664
• Molar Refractivity: 87.2549 cm^3
• Polarizability: 29.063358 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.38
• LOG S: -0.51
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 3