(1R,5R)-6-(1H-1,2,3-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 767193
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc2c(c1)nn[nH]2)N(C)C
• InChI: InChI=1S/C17H22N6O2/c1-21(2)17(25)22-8-11-3-5-13(10-22)23(9-11)16(24)12-4-6-14-15(7-12)19-20-18-14/h4,6-7,11,13H,3,5,8-10H2,1-2H3,(H,18,19,20)/t11-,13+/m0/s1
• InChIKey: YIKPAHQFIRSSTJ-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(1H-1,2,3-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-(1H-1,2,3-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.204914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35634467
• LogD (pH = 7.4): 0.29561898
• Log P: 0.35718125
• Molar Refractivity: 93.5427 cm^3
• Polarizability: 35.924488 Å^3
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.56
• LOG S: -2.17
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 1