(1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-[3-(2-methoxyphenyl)propanoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 821826
• Molecular Formular: C23H25ClN2O4
• Molecular Mass: 428.9086
• Monoisotopic Mass: 428.15028497
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)C(=O)CCc1c(OC)cccc1)c1c(cc(c(c1)C)Cl)OC
• Canonical SMILES: COc1cc(Cl)c(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)CCc1ccccc1OC)C
• InChI: InChI=1S/C23H25ClN2O4/c1-14-10-18(21(30-3)12-17(14)24)26-16-11-19(23(26)28)25(13-16)22(27)9-8-15-6-4-5-7-20(15)29-2/h4-7,10,12,16,19H,8-9,11,13H2,1-3H3/t16-,19-/m0/s1
• InChIKey: QAMVDKFIADVOND-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-[3-(2-methoxyphenyl)propanoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-[3-(2-methoxyphenyl)propanoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-[3-(2-methoxyphenyl)propanoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.119891
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2630804
• LogD (pH = 7.4): 3.2630804
• Log P: 3.2630804
• Molar Refractivity: 114.1753 cm^3
• Polarizability: 44.295193 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.94
• LOG S: -4.64
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4