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

• ChemBase ID: 791701
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)C(=O)CN)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: NCC(=O)N1C[C@@H]2C[C@H]1C(=O)N2c1cc(ccc1OC)c1ccccc1
• InChI: InChI=1S/C20H21N3O3/c1-26-18-8-7-14(13-5-3-2-4-6-13)9-16(18)23-15-10-17(20(23)25)22(12-15)19(24)11-21/h2-9,15,17H,10-12,21H2,1H3/t15-,17-/m0/s1
• InChIKey: OTISUCNXRTYBSI-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-5-(2-aminoacetyl)-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-5-(2-aminoacetyl)-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-5-glycyl-2-(4-methoxy-3-biphenylyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.11719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5072246
• LogD (pH = 7.4): 0.18032825
• Log P: 0.7474725
• Molar Refractivity: 97.0391 cm^3
• Polarizability: 39.152634 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -3.15
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4