(1S,4S)-2-(2-chlorophenyl)-5-[(4-methoxy-2,3-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 321902
• Molecular Formular: C21H23ClN2O2
• Molecular Mass: 370.87252
• Monoisotopic Mass: 370.14480567
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1c(c(c(cc1)OC)C)C)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1Cl
• InChI: InChI=1S/C21H23ClN2O2/c1-13-14(2)20(26-3)9-8-15(13)11-23-12-16-10-19(23)21(25)24(16)18-7-5-4-6-17(18)22/h4-9,16,19H,10-12H2,1-3H3/t16-,19-/m0/s1
• InChIKey: OXRMHGRTERTJMU-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-(2-chlorophenyl)-5-[(4-methoxy-2,3-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-2-(2-chlorophenyl)-5-[(4-methoxy-2,3-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-2-(2-chlorophenyl)-5-(4-methoxy-2,3-dimethylbenzyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.361284
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5448809
• LogD (pH = 7.4): 4.1364393
• Log P: 4.1528435
• Molar Refractivity: 103.7718 cm^3
• Polarizability: 40.156906 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.93
• LOG S: -2.96
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3