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

• ChemBase ID: 680201
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C20H23N3O2S/c1-14(24)18-4-5-19(26-18)20(25)23-12-16-2-3-17(23)13-22(11-16)10-15-6-8-21-9-7-15/h4-9,16-17H,2-3,10-13H2,1H3/t16-,17+/m0/s1
• InChIKey: DOVKIQXXSJBNTL-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.685546
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4735206
• LogD (pH = 7.4): 1.7000237
• Log P: 1.798213
• Molar Refractivity: 102.3338 cm^3
• Polarizability: 39.085365 Å^3
• Polar Surface Area: 53.51 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 1.09
• LOG S: -1.52
• Polar Surface Area: 53.51 Å^2