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

• ChemBase ID: 533683
• Molecular Formular: C23H23ClN2O5
• Molecular Mass: 442.89212
• Monoisotopic Mass: 442.12954953
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)C(=O)CCc1cc2c(OCO2)cc1)c1c(cc(c(c1)C)Cl)OC
• Canonical SMILES: COc1cc(Cl)c(cc1N1[C@H]2C[C@@H](C1=O)N(C2)C(=O)CCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C23H23ClN2O5/c1-13-7-17(20(29-2)10-16(13)24)26-15-9-18(23(26)28)25(11-15)22(27)6-4-14-3-5-19-21(8-14)31-12-30-19/h3,5,7-8,10,15,18H,4,6,9,11-12H2,1-2H3/t15-,18-/m0/s1
• InChIKey: AXYAQQKBRSHKII-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.119891
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.043985
• LogD (pH = 7.4): 3.0439851
• Log P: 3.0439851
• Molar Refractivity: 113.479 cm^3
• Polarizability: 44.281475 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.59
• LOG S: -4.03
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 4