(1S,5R)-3-(2,1,3-benzoxadiazol-4-ylmethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 845693
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c4c(non4)ccc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)Cc1cccc2c1non2
• InChI: InChI=1S/C20H21N5O2/c26-20-15-7-8-17(25(20)12-16-5-1-2-9-21-16)13-24(11-15)10-14-4-3-6-18-19(14)23-27-22-18/h1-6,9,15,17H,7-8,10-13H2/t15-,17+/m0/s1
• InChIKey: CVHIURZIISSKNK-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2,1,3-benzoxadiazol-4-ylmethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(2,1,3-benzoxadiazol-4-ylmethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(2,1,3-benzoxadiazol-4-ylmethyl)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.70527774
• LogD (pH = 7.4): 1.0421929
• Log P: 1.6106076
• Molar Refractivity: 100.1557 cm^3
• Polarizability: 39.511864 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.25
• LOG S: -1.62
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4