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

• ChemBase ID: 441165
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1oc2c(c1)cccc2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1cscn1)CN(C2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C20H21N3O2S/c24-20-15-5-6-17(23(20)9-16-12-26-13-21-16)10-22(8-15)11-18-7-14-3-1-2-4-19(14)25-18/h1-4,7,12-13,15,17H,5-6,8-11H2/t15-,17+/m0/s1
• InChIKey: VLDIPIQORMRYLV-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.29804322
• LogD (pH = 7.4): 1.4708567
• Log P: 2.2161746
• Molar Refractivity: 100.1628 cm^3
• Polarizability: 39.9167 Å^3
• Polar Surface Area: 49.58 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: 1.95
• LOG S: -3.54
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4