(1S,4S)-5-[(2S)-3-hydroxy-2-(methylamino)propanoyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 395652
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: N1([C@@H]2C(=O)N(c3cc(ccc3OC)c3ccccc3)[C@@H](C2)C1)C(=O)[C@@H](NC)CO
• Canonical SMILES: CN[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N2c1cc(ccc1OC)c1ccccc1)CO
• InChI: InChI=1S/C22H25N3O4/c1-23-17(13-26)21(27)24-12-16-11-19(24)22(28)25(16)18-10-15(8-9-20(18)29-2)14-6-4-3-5-7-14/h3-10,16-17,19,23,26H,11-13H2,1-2H3/t16-,17-,19-/m0/s1
• InChIKey: UYOMYAHEEDYEIW-LNLFQRSKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-5-[(2S)-3-hydroxy-2-(methylamino)propanoyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-5-[(2S)-3-hydroxy-2-(methylamino)propanoyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S,4S)-2-(4-methoxy-3-biphenylyl)-5-(N-methyl-L-seryl)-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.700629
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7641761
• LogD (pH = 7.4): -0.030018067
• Log P: 0.7019072
• Molar Refractivity: 107.8513 cm^3
• Polarizability: 43.452427 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.99
• LOG S: -3.78
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 6