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

• ChemBase ID: 377106
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)CCCOC)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COCCCN1C[C@@H]2C[C@H]1C(=O)N2c1cc(ccc1OC)c1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-26-12-6-11-23-15-18-14-20(23)22(25)24(18)19-13-17(9-10-21(19)27-2)16-7-4-3-5-8-16/h3-5,7-10,13,18,20H,6,11-12,14-15H2,1-2H3/t18-,20-/m0/s1
• InChIKey: UKWFZEJLWCWMGX-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.354366
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2588261
• LogD (pH = 7.4): 2.3831391
• Log P: 2.4576924
• Molar Refractivity: 105.3171 cm^3
• Polarizability: 42.336327 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.02
• LOG S: -4.45
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7