(1R,5S)-6-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]-6-azabicyclo[3.2.1]octane

• ChemBase ID: 463325
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: c1(C(=O)N2[C@@H]3C[C@H](C2)CCC3)nnn(c1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H24N4O/c28-23(26-15-17-8-7-13-20(26)14-17)21-16-27(25-24-21)22(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,16-17,20,22H,7-8,13-15H2/t17-,20+/m1/s1
• InChIKey: VNUOLPRBFLIYQD-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-6-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S)-6-[1-(diphenylmethyl)-1,2,3-triazole-4-carbonyl]-6-azabicyclo[3.2.1]octane
• Synonyms: (1R*,5S*)-6-{[1-(diphenylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-6-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4589276
• LogD (pH = 7.4): 4.458928
• Log P: 4.458928
• Molar Refractivity: 119.8668 cm^3
• Polarizability: 41.477604 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.02
• LOG S: -5.13
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4