7-(2-hydroxyethyl)-2-(1H-1,2,3-triazol-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 824951
• Molecular Formular: C13H21N5O2
• Molecular Mass: 279.33814
• Monoisotopic Mass: 279.16952494
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2nn[nH]c2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1c[nH]nn1
• InChI: InChI=1S/C13H21N5O2/c19-7-6-18-4-1-2-13(12(18)20)3-5-17(10-13)9-11-8-14-16-15-11/h8,19H,1-7,9-10H2,(H,14,15,16)
• InChIKey: WLVXZBFNPOQUNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-hydroxyethyl)-2-(1H-1,2,3-triazol-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-(2-hydroxyethyl)-2-(1H-1,2,3-triazol-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(2-hydroxyethyl)-2-(1H-1,2,3-triazol-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.86459
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1581554
• LogD (pH = 7.4): -1.4298259
• Log P: -1.1196077
• Molar Refractivity: 75.0281 cm^3
• Polarizability: 28.463474 Å^3
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.74
• LOG S: -1.92
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 4