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

• ChemBase ID: 623649
• Molecular Formular: C19H34N6O2
• Molecular Mass: 378.51226
• Monoisotopic Mass: 378.27432436
• SMILES: c1(ncnn1CC)CN1CC2(N(CC1)C)CCN(C(=O)OCC(C)C)CC2
• Canonical SMILES: CCn1ncnc1CN1CCN(C2(C1)CCN(CC2)C(=O)OCC(C)C)C
• InChI: InChI=1S/C19H34N6O2/c1-5-25-17(20-15-21-25)12-23-11-10-22(4)19(14-23)6-8-24(9-7-19)18(26)27-13-16(2)3/h15-16H,5-14H2,1-4H3
• InChIKey: ATEOJMHUJZLMGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5854229
• LogD (pH = 7.4): 0.1866525
• Log P: 0.97414047
• Molar Refractivity: 117.7836 cm^3
• Polarizability: 40.98935 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.44
• LOG S: -2.18
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 6