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

• ChemBase ID: 763555
• Molecular Formular: C17H20N4O2S2
• Molecular Mass: 376.4963
• Monoisotopic Mass: 376.1027679
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncsc2)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H20N4O2S2/c1-10-15(25-11(2)19-10)17(23)20-5-12-3-4-14(7-20)21(16(12)22)6-13-8-24-9-18-13/h8-9,12,14H,3-7H2,1-2H3/t12-,14+/m0/s1
• InChIKey: VGAJAFUWEDWSEJ-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(dimethyl-1,3-thiazole-5-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(dimethyl-1,3-thiazole-5-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(2,4-dimethyl-1,3-thiazol-5-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): 0.53908
• LogD (pH = 7.4): 0.5393099
• Log P: 0.5393129
• Molar Refractivity: 95.798 cm^3
• Polarizability: 36.447006 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: -0.58
• LOG S: -2.76
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3