3-(2-amino-1,3-thiazol-4-yl)-1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

• ChemBase ID: 742748
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: N1(C(=O)CCc2nc(sc2)N)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Nc1scc(n1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H26N4OS/c21-20-22-17(14-26-20)7-9-19(25)24-12-16-6-8-18(13-24)23(11-16)10-15-4-2-1-3-5-15/h1-5,14,16,18H,6-13H2,(H2,21,22)/t16-,18-/m1/s1
• InChIKey: PITVLLNNVIKNRC-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• Synonyms: 4-{3-[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]-3-oxopropyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7795676
• LogD (pH = 7.4): 1.0148431
• Log P: 2.225684
• Molar Refractivity: 105.0246 cm^3
• Polarizability: 40.35922 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -3.86
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 5