(1S,5R)-3-(pyrazine-2-carbonyl)-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 644488
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)NCc3sccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)NCc1cccs1
• InChI: InChI=1S/C18H21N5O2S/c24-17(16-9-19-5-6-20-16)22-10-13-3-4-14(12-22)23(11-13)18(25)21-8-15-2-1-7-26-15/h1-2,5-7,9,13-14H,3-4,8,10-12H2,(H,21,25)/t13-,14+/m0/s1
• InChIKey: SVMIPJBSTXCWPB-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(pyrazine-2-carbonyl)-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-3-(pyrazine-2-carbonyl)-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-3-(2-pyrazinylcarbonyl)-N-(2-thienylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3487425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3933284
• LogD (pH = 7.4): 0.39332876
• Log P: 0.39332882
• Molar Refractivity: 97.4626 cm^3
• Polarizability: 37.151794 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.18
• LOG S: -3.37
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3