(1R,5S)-6-methyl-3-[2-(thiophen-2-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 590355
• Molecular Formular: C14H18N2O2S
• Molecular Mass: 278.36992
• Monoisotopic Mass: 278.10889883
• SMILES: C1(=O)N([C@@H]2CN(C(=O)Cc3sccc3)C[C@H]1CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H](C1=O)CN(C2)C(=O)Cc1cccs1
• InChI: InChI=1S/C14H18N2O2S/c1-15-11-5-4-10(14(15)18)8-16(9-11)13(17)7-12-3-2-6-19-12/h2-3,6,10-11H,4-5,7-9H2,1H3/t10-,11+/m1/s1
• InChIKey: IPQULDFHZKUSMO-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-6-methyl-3-[2-(thiophen-2-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1R,5S)-6-methyl-3-[2-(thiophen-2-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1R*,5S*)-6-methyl-3-(2-thienylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.92195463
• LogD (pH = 7.4): 0.92195475
• Log P: 0.92195475
• Molar Refractivity: 73.4158 cm^3
• Polarizability: 28.390965 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 0.83
• LOG S: -1.94
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2