1-[(1R,5R)-6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 840669
• Molecular Formular: C16H25N3OS
• Molecular Mass: 307.4542
• Monoisotopic Mass: 307.17183344
• SMILES: c1(sc(nc1CC)C)CN1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CCc1nc(sc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)C
• InChI: InChI=1S/C16H25N3OS/c1-4-15-16(21-11(2)17-15)10-19-8-13-5-6-14(19)9-18(7-13)12(3)20/h13-14H,4-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: CPEHCJLTARCNNC-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5R)-6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1R,5R)-6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: (1R*,5R*)-3-acetyl-6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4313504
• LogD (pH = 7.4): 0.3391946
• Log P: 1.3049456
• Molar Refractivity: 85.395 cm^3
• Polarizability: 33.160606 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.78
• LOG S: -2.96
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3