(1S,4S)-2-benzyl-5-(1H-1,2,3-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptane

• ChemBase ID: 632067
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: N1(C(=O)c2[nH]nnc2)[C@H]2C[C@H](N(C2)Cc2ccccc2)C1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]1CN2Cc1ccccc1)c1cnn[nH]1
• InChI: InChI=1S/C15H17N5O/c21-15(14-7-16-18-17-14)20-10-12-6-13(20)9-19(12)8-11-4-2-1-3-5-11/h1-5,7,12-13H,6,8-10H2,(H,16,17,18)/t12-,13-/m0/s1
• InChIKey: QVTIEOFOWMPRSM-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-benzyl-5-(1H-1,2,3-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-benzyl-5-(3H-1,2,3-triazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptane
• Synonyms: (1S,4S)-2-benzyl-5-(1H-1,2,3-triazol-5-ylcarbonyl)-2,5-diazabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.892869
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1076024
• LogD (pH = 7.4): -0.7059458
• Log P: -0.6625941
• Molar Refractivity: 79.7512 cm^3
• Polarizability: 29.821632 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.25
• LOG S: -2.36
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3