6-methyl-2-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carbonitrile

• ChemBase ID: 559998
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: N1(C(=O)[C@@H]2CN(c3c(C#N)ccc(n3)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: N#Cc1ccc(nc1N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C18H19N5OS/c1-12-2-3-13(6-19)17(21-12)22-7-14-4-5-16(9-22)23(18(14)24)8-15-10-25-11-20-15/h2-3,10-11,14,16H,4-5,7-9H2,1H3/t14-,16+/m0/s1
• InChIKey: JLBSPJJFBNBATB-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 6-methyl-2-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carbonitrile
• Synonyms: 6-methyl-2-[(1S*,5R*)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6631764
• LogD (pH = 7.4): 1.6678883
• Log P: 1.6679487
• Molar Refractivity: 95.7998 cm^3
• Polarizability: 36.053288 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: 4
• H Donor: 0
• Log P: 0.77
• LOG S: -2.7
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 3