(1S,5R)-3-(1H-1,2,3-benzotriazole-5-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase ID: 718935
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C15H17N5O2/c21-14-10-2-1-3-11(16-14)8-20(7-10)15(22)9-4-5-12-13(6-9)18-19-17-12/h4-6,10-11H,1-3,7-8H2,(H,16,21)(H,17,18,19)/t10-,11+/m1/s1
• InChIKey: TYFJFEFAULKCQN-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(1H-1,2,3-benzotriazole-5-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC Traditional name: (1S,5R)-3-(1H-1,2,3-benzotriazole-5-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• Synonyms: (1S*,5R*)-3-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.20624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5770033
• LogD (pH = 7.4): 0.5164489
• Log P: 0.57783693
• Molar Refractivity: 80.1789 cm^3
• Polarizability: 31.104439 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.78
• LOG S: -2.03
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 1