(1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 314193
• Molecular Formular: C25H25N3O3
• Molecular Mass: 415.4843
• Monoisotopic Mass: 415.18959168
• SMILES: N1(C(=O)[C@H]2N(C(=O)Cc3cn(cc3)C)C[C@@H]1C2)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@H]2C[C@@H](C1=O)N(C2)C(=O)Cc1ccn(c1)C)c1ccccc1
• InChI: InChI=1S/C25H25N3O3/c1-26-11-10-17(15-26)12-24(29)27-16-20-14-22(27)25(30)28(20)21-13-19(8-9-23(21)31-2)18-6-4-3-5-7-18/h3-11,13,15,20,22H,12,14,16H2,1-2H3/t20-,22-/m0/s1
• InChIKey: CBBLALLWQPDHKG-UNMCSNQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-[2-(1-methylpyrrol-3-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-2-(4-methoxy-3-biphenylyl)-5-[(1-methyl-1H-pyrrol-3-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.118383
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8095024
• LogD (pH = 7.4): 2.8095024
• Log P: 2.8095024
• Molar Refractivity: 118.0568 cm^3
• Polarizability: 46.691273 Å^3
• Polar Surface Area: 54.78 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: 3.96
• LOG S: -5.15
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 4