5-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecane-4-carbonyl]-1H-1,2,4-triazol-3-amine

• ChemBase ID: 343170
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: c1(nc(n[nH]1)N)C(=O)N1[C@H]2C[C@H]3C[C@@H](C2)C[C@H](C1)C3
• Canonical SMILES: O=C(c1[nH]nc(n1)N)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C13H19N5O/c14-13-15-11(16-17-13)12(19)18-6-9-2-7-1-8(3-9)5-10(18)4-7/h7-10H,1-6H2,(H3,14,15,16,17)/t7-,8+,9+,10-
• InChIKey: MUEBPEMOYJVMGC-FIRGSJFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl]-1H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl]-1H-1,2,4-triazol-3-amine
• Synonyms: 5-[(1R*,3s,6r,8S*)-4-azatricyclo[4.3.1.1~3,8~]undec-4-ylcarbonyl]-1H-1,2,4-triazol-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8350825
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.91537243
• LogD (pH = 7.4): 0.7853759
• Log P: 0.9173303
• Molar Refractivity: 72.9641 cm^3
• Polarizability: 26.51323 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.58
• LOG S: -1.6
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 1