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

• ChemBase ID: 497085
• Molecular Formular: C14H20N2OS
• Molecular Mass: 264.3864
• Monoisotopic Mass: 264.12963427
• SMILES: N1(C(=O)Cc2cscc2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1ccsc1
• InChI: InChI=1S/C14H20N2OS/c1-15-7-12-2-3-13(15)9-16(8-12)14(17)6-11-4-5-18-10-11/h4-5,10,12-13H,2-3,6-9H2,1H3/t12-,13-/m1/s1
• InChIKey: AQZOSCBTCBILHV-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.4425006
• LogD (pH = 7.4): 0.30522966
• Log P: 1.4490513
• Molar Refractivity: 73.9585 cm^3
• Polarizability: 28.669928 Å^3
• Polar Surface Area: 23.55 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: 1.81
• LOG S: -2.67
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2