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

• ChemBase ID: 731414
• Molecular Formular: C20H21N5OS
• Molecular Mass: 379.47864
• Monoisotopic Mass: 379.14668132
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc2c(nsn2)cc1)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C20H21N5OS/c26-20-15-5-6-17(25(20)12-16-3-1-2-8-21-16)13-24(11-15)10-14-4-7-18-19(9-14)23-27-22-18/h1-4,7-9,15,17H,5-6,10-13H2/t15-,17+/m0/s1
• InChIKey: CIPHXVNTWNUDFZ-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2,1,3-benzothiadiazol-5-ylmethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(2,1,3-benzothiadiazol-5-ylmethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(2,1,3-benzothiadiazol-5-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): 0.7958565
• LogD (pH = 7.4): 2.2303736
• Log P: 2.404214
• Molar Refractivity: 104.5613 cm^3
• Polarizability: 41.331543 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.54
• LOG S: -1.98
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4