(1S,5R)-3-(pyridine-2-carbonyl)-6-(thiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 837857
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: N1(C(=O)c2cscc2)[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccsc1
• InChI: InChI=1S/C18H19N3O2S/c22-17(14-6-8-24-12-14)21-10-13-4-5-15(21)11-20(9-13)18(23)16-3-1-2-7-19-16/h1-3,6-8,12-13,15H,4-5,9-11H2/t13-,15+/m0/s1
• InChIKey: KNQLPGXODKCCCL-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(pyridine-2-carbonyl)-6-(thiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-(pyridine-2-carbonyl)-6-(thiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(2-pyridinylcarbonyl)-6-(3-thienylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.718117
• LogD (pH = 7.4): 1.7181324
• Log P: 1.7181326
• Molar Refractivity: 92.3199 cm^3
• Polarizability: 34.82743 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.48
• LOG S: -2.1
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2