3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl]-N-[4-(propan-2-yl)-1,3-thiazol-2-yl]benzamide

• ChemBase ID: 787393
• Molecular Formular: C19H24N4OS
• Molecular Mass: 356.48506
• Monoisotopic Mass: 356.16708241
• SMILES: c1(nc(cs1)C(C)C)NC(=O)c1cc(CN2[C@H]3C[C@H](NC3)C2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CN1C[C@@H]2C[C@H]1CN2)Nc1scc(n1)C(C)C
• InChI: InChI=1S/C19H24N4OS/c1-12(2)17-11-25-19(21-17)22-18(24)14-5-3-4-13(6-14)9-23-10-15-7-16(23)8-20-15/h3-6,11-12,15-16,20H,7-10H2,1-2H3,(H,21,22,24)/t15-,16-/m0/s1
• InChIKey: QFPAHVFOAYFKEY-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl]-N-[4-(propan-2-yl)-1,3-thiazol-2-yl]benzamide
• IUPAC Traditional name: 3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl]-N-(4-isopropyl-1,3-thiazol-2-yl)benzamide
• Synonyms: 3-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-ylmethyl]-N-(4-isopropyl-1,3-thiazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.179911
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.026271744
• LogD (pH = 7.4): 0.64039385
• Log P: 3.1965032
• Molar Refractivity: 101.601 cm^3
• Polarizability: 38.801888 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.18
• LOG S: -4.51
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5