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

• ChemBase ID: 786971
• Molecular Formular: C20H25N3OS
• Molecular Mass: 355.497
• Monoisotopic Mass: 355.17183344
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCCc1ccccc1)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C20H25N3OS/c24-20-17-8-9-19(23(20)12-18-14-25-15-21-18)13-22(11-17)10-4-7-16-5-2-1-3-6-16/h1-3,5-6,14-15,17,19H,4,7-13H2/t17-,19+/m0/s1
• InChIKey: LSVXYQZIXYHXPF-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(3-phenylpropyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(3-phenylpropyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(3-phenylpropyl)-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): -0.15052015
• LogD (pH = 7.4): 1.5568205
• Log P: 2.87028
• Molar Refractivity: 100.8002 cm^3
• Polarizability: 39.150898 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.46
• LOG S: -3.89
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6