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

• ChemBase ID: 518198
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: N1(C(=O)CCc2nc(sc2)N)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)CCc1csc(n1)N
• InChI: InChI=1S/C20H26N4OS/c21-20-22-17(14-26-20)7-9-19(25)24-12-16-6-8-18(24)13-23(11-16)10-15-4-2-1-3-5-15/h1-5,14,16,18H,6-13H2,(H2,21,22)/t16-,18+/m0/s1
• InChIKey: AOPNZPXORAZJNH-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• Synonyms: 4-{3-[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-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): -0.9160343
• LogD (pH = 7.4): 0.82325095
• Log P: 2.225684
• Molar Refractivity: 105.0246 cm^3
• Polarizability: 40.359222 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