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

• ChemBase ID: 532836
• Molecular Formular: C21H27FN2O
• Molecular Mass: 342.4502832
• Monoisotopic Mass: 342.21074171
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)C/C=C/c1ccc(F)cc1)CC1CCC1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C21H27FN2O/c22-19-9-6-16(7-10-19)5-2-12-23-14-18-8-11-20(15-23)24(21(18)25)13-17-3-1-4-17/h2,5-7,9-10,17-18,20H,1,3-4,8,11-15H2/b5-2+/t18-,20+/m0/s1
• InChIKey: BZUSNTFTSUYNLV-BBPDQTHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclobutylmethyl)-3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclobutylmethyl)-3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 0
• Log P: 3.73
• LOG S: -4.88

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5409774
• LogD (pH = 7.4): 3.2231956
• Log P: 3.650076
• Molar Refractivity: 99.2234 cm^3
• Polarizability: 37.980083 Å^3
• Polar Surface Area: 23.55 Å^2