4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-9-(furan-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 463869
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: c1(ncnn1CC)CN1CC2(N(CC1)C)CCN(C(=O)c1occc1)CC2
• Canonical SMILES: CCn1ncnc1CN1CCN(C2(C1)CCN(CC2)C(=O)c1ccco1)C
• InChI: InChI=1S/C19H28N6O2/c1-3-25-17(20-15-21-25)13-23-11-10-22(2)19(14-23)6-8-24(9-7-19)18(26)16-5-4-12-27-16/h4-5,12,15H,3,6-11,13-14H2,1-2H3
• InChIKey: WFHSJTCKMMROSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-9-(furan-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-9-(furan-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-9-(2-furoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.541959
• LogD (pH = 7.4): -0.76950264
• Log P: 0.024967246
• Molar Refractivity: 115.4772 cm^3
• Polarizability: 39.192135 Å^3
• Polar Surface Area: 70.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.61
• LOG S: -2.44
• Polar Surface Area: 70.64 Å^2
• Rotatable Bonds: 4