(1S,5R)-3-(1H-1,2,3-benzotriazole-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 354126
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc4nn[nH]c4cc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C20H20N6O2/c27-19(13-5-7-17-18(9-13)23-24-22-17)25-10-14-4-6-16(12-25)26(20(14)28)11-15-3-1-2-8-21-15/h1-3,5,7-9,14,16H,4,6,10-12H2,(H,22,23,24)/t14-,16+/m0/s1
• InChIKey: CTWXMXHQPHKPTG-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(1H-1,2,3-benzotriazole-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(1H-1,2,3-benzotriazole-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.206273
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9267106
• LogD (pH = 7.4): 0.8836011
• Log P: 0.94521695
• Molar Refractivity: 102.4081 cm^3
• Polarizability: 39.78748 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.08
• LOG S: -1.89
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 3