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

• ChemBase ID: 865696
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2n(cnn2)CC)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1nncn1CC
• InChI: InChI=1S/C15H25N5O2/c1-2-19-12-16-17-13(19)10-18-7-5-15(11-18)4-3-6-20(8-9-21)14(15)22/h12,21H,2-11H2,1H3
• InChIKey: RUKQBLOHXMEXQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574232
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4120069
• LogD (pH = 7.4): -1.7121506
• Log P: -1.2488216
• Molar Refractivity: 85.6492 cm^3
• Polarizability: 32.0549 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.22
• LOG S: -2.56
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5