1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase ID: 495476
• Molecular Formular: C15H22N4O
• Molecular Mass: 274.36138
• Monoisotopic Mass: 274.17936134
• SMILES: N1(C(=O)C(n2ncnc2)C)C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: CC(n1ncnc1)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C15H22N4O/c1-10(19-9-16-8-17-19)15(20)18-6-13-11-2-3-12(5-4-11)14(13)7-18/h8-14H,2-7H2,1H3/t10?,11-,12+,13-,14+
• InChIKey: RUXPYYGPMBKHDB-LTQVTBIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-2-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: (1R*,2R*,6S*,7S*)-4-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0730187
• LogD (pH = 7.4): 1.0732077
• Log P: 1.0732101
• Molar Refractivity: 87.5086 cm^3
• Polarizability: 29.22949 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.54
• LOG S: -2.52
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2