(1S,5R)-3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 559999
• Molecular Formular: C20H22FN3OS
• Molecular Mass: 371.4715832
• Monoisotopic Mass: 371.14676156
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)C/C=C/c1ccc(F)cc1)Cc1ncsc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C20H22FN3OS/c21-17-6-3-15(4-7-17)2-1-9-23-10-16-5-8-19(12-23)24(20(16)25)11-18-13-26-14-22-18/h1-4,6-7,13-14,16,19H,5,8-12H2/b2-1+/t16-,19+/m0/s1
• InChIKey: IULZKHPEMFJLCR-MSBFXXJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-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): 0.831648
• LogD (pH = 7.4): 2.4955282
• Log P: 2.8896677
• Molar Refractivity: 101.9792 cm^3
• Polarizability: 38.727825 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.19
• LOG S: -3.78
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5