(1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 700927
• Molecular Formular: C23H20ClN3O3S
• Molecular Mass: 453.9412
• Monoisotopic Mass: 453.0913902
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C(=O)Cc1nc(sc1)c1ccccc1)C2)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1[C@@H]2CN([C@H](C1=O)C2)C(=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C23H20ClN3O3S/c1-30-20-8-7-16(10-18(20)24)27-17-11-19(23(27)29)26(12-17)21(28)9-15-13-31-22(25-15)14-5-3-2-4-6-14/h2-8,10,13,17,19H,9,11-12H2,1H3/t17-,19-/m0/s1
• InChIKey: HXWQJWYPVOESCJ-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-2-(3-chloro-4-methoxyphenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.168705
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5320256
• LogD (pH = 7.4): 3.532173
• Log P: 3.5321748
• Molar Refractivity: 128.0079 cm^3
• Polarizability: 46.24234 Å^3
• Polar Surface Area: 62.74 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: 4.38
• LOG S: -4.99
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4