(1S,4S)-2-(2,5-dimethoxyphenyl)-5-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 378971
• Molecular Formular: C22H21FN2O4
• Molecular Mass: 396.4115432
• Monoisotopic Mass: 396.14853538
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)C(=O)/C=C/c1cc(F)ccc1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)N1[C@H]2C[C@@H](C1=O)N(C2)C(=O)/C=C/c1cccc(c1)F)OC
• InChI: InChI=1S/C22H21FN2O4/c1-28-17-7-8-20(29-2)18(12-17)25-16-11-19(22(25)27)24(13-16)21(26)9-6-14-4-3-5-15(23)10-14/h3-10,12,16,19H,11,13H2,1-2H3/b9-6+/t16-,19-/m0/s1
• InChIKey: OIPULGCPGBGUSD-GZWGRDOWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-(2,5-dimethoxyphenyl)-5-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-2-(2,5-dimethoxyphenyl)-5-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-2-(2,5-dimethoxyphenyl)-5-[(2E)-3-(3-fluorophenyl)-2-propenoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.104386
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3688393
• LogD (pH = 7.4): 2.3688395
• Log P: 2.3688397
• Molar Refractivity: 105.639 cm^3
• Polarizability: 40.164566 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.16
• LOG S: -4.23
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3