4,6-dimethyl-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: 595034
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncsc2)c(c(cc(n1)C)C)C#N
• Canonical SMILES: N#Cc1c(C)cc(nc1N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C19H21N5OS/c1-12-5-13(2)22-18(17(12)6-20)23-7-14-3-4-16(9-23)24(19(14)25)8-15-10-26-11-21-15/h5,10-11,14,16H,3-4,7-9H2,1-2H3/t14-,16+/m0/s1
• InChIKey: JRJSMSAHHQTDHM-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-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: 4,6-dimethyl-2-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carbonitrile
• Synonyms: 4,6-dimethyl-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): 2.1373641
• LogD (pH = 7.4): 2.1807868
• Log P: 2.18137
• Molar Refractivity: 100.841 cm^3
• Polarizability: 37.81252 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: 1.23
• LOG S: -3.19
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 3