1-{5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 647795
• Molecular Formular: C19H26N2O3S
• Molecular Mass: 362.48634
• Monoisotopic Mass: 362.1664137
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C19H26N2O3S/c1-13(22)17-4-5-18(25-17)19(23)21-11-14-2-3-16(21)12-20(10-14)15-6-8-24-9-7-15/h4-5,14-16H,2-3,6-12H2,1H3/t14-,16+/m0/s1
• InChIKey: HTVZIUKPWPUGBF-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl}ethanone
• Synonyms: 1-(5-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2272537
• LogD (pH = 7.4): 0.5383058
• Log P: 1.2525984
• Molar Refractivity: 98.3536 cm^3
• Polarizability: 37.745724 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.685546

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.94
• LOG S: -4.35
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3