(1S,6R)-9-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 630597
• Molecular Formular: C15H18N4OS
• Molecular Mass: 302.39462
• Monoisotopic Mass: 302.12013222
• SMILES: C(=O)(N1[C@@H]2CC[C@H]1CNCC2)c1sc(c2ncc[nH]2)cc1
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)c1ccc(s1)c1ncc[nH]1
• InChI: InChI=1S/C15H18N4OS/c20-15(19-10-1-2-11(19)9-16-6-5-10)13-4-3-12(21-13)14-17-7-8-18-14/h3-4,7-8,10-11,16H,1-2,5-6,9H2,(H,17,18)/t10-,11+/m1/s1
• InChIKey: XYISCYWSLRFFQW-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-9-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-9-{[5-(1H-imidazol-2-yl)-2-thienyl]carbonyl}-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.750985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0999422
• LogD (pH = 7.4): -0.19931395
• Log P: 1.1364889
• Molar Refractivity: 92.1624 cm^3
• Polarizability: 31.895864 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.88
• LOG S: -2.16
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2