(1S,5R)-3-(1,3-benzothiazole-6-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 590743
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: N1(C(=O)c2cc3scnc3cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C18H21N3O3S/c1-24-7-6-21-14-4-2-13(18(21)23)9-20(10-14)17(22)12-3-5-15-16(8-12)25-11-19-15/h3,5,8,11,13-14H,2,4,6-7,9-10H2,1H3/t13-,14+/m0/s1
• InChIKey: NMBDSGQNRGJMGA-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(1,3-benzothiazole-6-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(1,3-benzothiazole-6-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(1,3-benzothiazol-6-ylcarbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1220849
• LogD (pH = 7.4): 1.1221575
• Log P: 1.1221584
• Molar Refractivity: 94.5887 cm^3
• Polarizability: 37.340225 Å^3
• Polar Surface Area: 62.74 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: -0.05
• LOG S: -3.09
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4