(1S,5R)-3-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 322272
• Molecular Formular: C22H27N3O2S
• Molecular Mass: 397.53368
• Monoisotopic Mass: 397.18239812
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc2c(OC(C2)(C)C)cc1)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C22H27N3O2S/c1-22(2)8-17-7-15(3-6-20(17)27-22)9-24-10-16-4-5-19(12-24)25(21(16)26)11-18-13-28-14-23-18/h3,6-7,13-14,16,19H,4-5,8-12H2,1-2H3/t16-,19+/m0/s1
• InChIKey: JUEYCLWYGBNYBE-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.41680312
• LogD (pH = 7.4): 2.1528146
• Log P: 2.716419
• Molar Refractivity: 110.274 cm^3
• Polarizability: 42.78103 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: 4
• H Donor: 0
• Log P: 2.45
• LOG S: -4.19
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4