(1S,5R)-N-[3-(methylsulfanyl)phenyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 419707
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: N1(C(=O)Nc2cc(SC)ccc2)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C19H23N5OS/c1-26-17-4-2-3-15(9-17)22-19(25)24-12-14-5-6-16(24)13-23(11-14)18-10-20-7-8-21-18/h2-4,7-10,14,16H,5-6,11-13H2,1H3,(H,22,25)/t14-,16+/m0/s1
• InChIKey: DRRFFISBFDMYIR-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-[3-(methylsulfanyl)phenyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-N-[3-(methylsulfanyl)phenyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-N-[3-(methylthio)phenyl]-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.166371
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4203093
• LogD (pH = 7.4): 2.4204164
• Log P: 2.4204185
• Molar Refractivity: 106.5197 cm^3
• Polarizability: 39.76312 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -3.6
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3