(1S,5R)-3-(6-methylpyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 648873
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cnc(cc3)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H20N4O2S/c1-12-2-3-13(6-19-12)17(23)21-7-14-4-5-16(9-21)22(18(14)24)8-15-10-25-11-20-15/h2-3,6,10-11,14,16H,4-5,7-9H2,1H3/t14-,16+/m0/s1
• InChIKey: ODBROERBZJEWAZ-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(6-methylpyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(6-methylpyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(6-methylpyridin-3-yl)carbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.37852997
• LogD (pH = 7.4): 0.40696785
• Log P: 0.4073435
• Molar Refractivity: 94.2079 cm^3
• Polarizability: 35.932606 Å^3
• Polar Surface Area: 66.4 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: -0.63
• LOG S: -2.57
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3