(1S,5R)-3-(6-chloro-1,3-benzothiazol-2-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 504198
• Molecular Formular: C17H20ClN3O2S
• Molecular Mass: 365.8776
• Monoisotopic Mass: 365.09647558
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)nc2c(s1)cc(cc2)Cl
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1sc2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C17H20ClN3O2S/c1-23-7-6-21-13-4-2-11(16(21)22)9-20(10-13)17-19-14-5-3-12(18)8-15(14)24-17/h3,5,8,11,13H,2,4,6-7,9-10H2,1H3/t11-,13+/m0/s1
• InChIKey: ZVGRQFAUGMRTQU-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(6-chloro-1,3-benzothiazol-2-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(6-chloro-1,3-benzothiazol-2-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(6-chloro-1,3-benzothiazol-2-yl)-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): 3.220114
• LogD (pH = 7.4): 3.2204995
• Log P: 3.2205045
• Molar Refractivity: 94.4236 cm^3
• Polarizability: 37.502487 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.27
• LOG S: -3.81
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4