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

• ChemBase ID: 443798
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: N1(C(=O)[C@H]2N(c3nc(ncc3)N)C[C@@H]1C2)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)c1ccnc(n1)N)c1ccccc1
• InChI: InChI=1S/C22H21N5O2/c1-29-19-8-7-15(14-5-3-2-4-6-14)11-17(19)27-16-12-18(21(27)28)26(13-16)20-9-10-24-22(23)25-20/h2-11,16,18H,12-13H2,1H3,(H2,23,24,25)/t16-,18-/m0/s1
• InChIKey: OBGMKGJPKOMRAC-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.159956
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5797244
• LogD (pH = 7.4): 2.655937
• Log P: 2.8566356
• Molar Refractivity: 111.5309 cm^3
• Polarizability: 42.81364 Å^3
• Polar Surface Area: 84.58 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: 2.4
• LOG S: -4.07
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 4