(1R,6S)-9-methyl-3-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 421662
• Molecular Formular: C17H23N5
• Molecular Mass: 297.39802
• Monoisotopic Mass: 297.19534576
• SMILES: n1n(cc(n1)CN1C[C@@H]2N([C@H](CC1)CC2)C)c1ccccc1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C17H23N5/c1-20-15-7-8-17(20)13-21(10-9-15)11-14-12-22(19-18-14)16-5-3-2-4-6-16/h2-6,12,15,17H,7-11,13H2,1H3/t15-,17+/m0/s1
• InChIKey: MLFYKEGLHUYKTQ-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6S)-9-methyl-3-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1R,6S)-9-methyl-3-[(1-phenyl-1,2,3-triazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1R*,6S*)-9-methyl-3-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2585489
• LogD (pH = 7.4): 0.08199055
• Log P: 2.1334682
• Molar Refractivity: 88.5941 cm^3
• Polarizability: 34.711937 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.67
• LOG S: -1.79
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 3