(1S,4S)-2-(3-chlorophenyl)-5-(2-propyl-1,3-thiazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 773809
• Molecular Formular: C18H18ClN3O2S
• Molecular Mass: 375.87242
• Monoisotopic Mass: 375.08082551
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1cc(Cl)ccc1)C(=O)c1nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1C[C@@H]2C[C@H]1C(=O)N2c1cccc(c1)Cl
• InChI: InChI=1S/C18H18ClN3O2S/c1-2-4-16-20-14(10-25-16)17(23)21-9-13-8-15(21)18(24)22(13)12-6-3-5-11(19)7-12/h3,5-7,10,13,15H,2,4,8-9H2,1H3/t13-,15-/m0/s1
• InChIKey: QYSHROQNOLDFPG-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-(3-chlorophenyl)-5-(2-propyl-1,3-thiazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-2-(3-chlorophenyl)-5-(2-propyl-1,3-thiazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-2-(3-chlorophenyl)-5-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1504
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9530776
• LogD (pH = 7.4): 2.9530797
• Log P: 2.9530797
• Molar Refractivity: 96.0603 cm^3
• Polarizability: 36.878952 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.69
• LOG S: -3.38
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4