5-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile

• ChemBase ID: 460417
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: N1(C(=O)c2cnc(C#N)cc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C18H19N5OS/c19-5-15-3-2-14(6-20-15)18(24)23-8-13-1-4-17(23)10-22(7-13)9-16-11-25-12-21-16/h2-3,6,11-13,17H,1,4,7-10H2/t13-,17+/m0/s1
• InChIKey: XSZOWRJARWEQKN-SUMWQHHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile
• IUPAC Traditional name: 5-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile
• Synonyms: 5-{[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.21814393
• LogD (pH = 7.4): 1.1351497
• Log P: 1.1774559
• Molar Refractivity: 95.2928 cm^3
• Polarizability: 36.2973 Å^3
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.31
• LOG S: -3.09
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 3