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

• ChemBase ID: 663319
• Molecular Formular: C19H24N4OS
• Molecular Mass: 356.48506
• Monoisotopic Mass: 356.16708241
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc2c(nsn2)cc1)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C19H24N4OS/c1-13(2)7-8-23-16-5-4-15(19(23)24)11-22(12-16)10-14-3-6-17-18(9-14)21-25-20-17/h3,6-7,9,15-16H,4-5,8,10-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: QSEBEZQZTYJSLX-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2,1,3-benzothiadiazol-5-ylmethyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(2,1,3-benzothiadiazol-5-ylmethyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(2,1,3-benzothiadiazol-5-ylmethyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1810886
• LogD (pH = 7.4): 2.8203986
• Log P: 3.1771874
• Molar Refractivity: 101.746 cm^3
• Polarizability: 39.764614 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.28
• LOG S: -4.6
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4