2-{4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase ID: 410824
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: c1(C(=O)N2[C@H]3C[C@H](N(C3)Cc3ccccc3)C2)nnn(c1)CCN
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccccc1
• InChI: InChI=1S/C17H22N6O/c18-6-7-22-12-16(19-20-22)17(24)23-11-14-8-15(23)10-21(14)9-13-4-2-1-3-5-13/h1-5,12,14-15H,6-11,18H2/t14-,15-/m0/s1
• InChIKey: RXZPGHYJZRKYGP-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• Synonyms: 2-(4-{[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]hept-2-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.2463665
• LogD (pH = 7.4): -1.9107655
• Log P: 0.48665062
• Molar Refractivity: 102.6675 cm^3
• Polarizability: 34.948563 Å^3
• Polar Surface Area: 80.28 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: -1.44
• LOG S: -1.66
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 5