(1S,5R)-N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

• ChemBase ID: 335157
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: N1(C(=O)Nc2cc(c3nnc([nH]3)CC)ccc2)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)N1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C19H24N6O2/c1-2-16-22-17(24-23-16)12-5-3-7-14(9-12)21-19(27)25-10-13-6-4-8-15(11-25)20-18(13)26/h3,5,7,9,13,15H,2,4,6,8,10-11H2,1H3,(H,20,26)(H,21,27)(H,22,23,24)/t13-,15+/m1/s1
• InChIKey: VJUXREUHMBUIFL-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• IUPAC Traditional name: (1S,5R)-N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• Synonyms: (1S*,5R*)-N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.397682
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0716637
• LogD (pH = 7.4): 1.072376
• Log P: 1.0727743
• Molar Refractivity: 113.9803 cm^3
• Polarizability: 38.808804 Å^3
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.59
• LOG S: -2.69
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 3