(1S,5R)-3-(2,5-dimethylfuran-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 571253
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncsc2)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H21N3O3S/c1-11-5-16(12(2)24-11)18(23)20-6-13-3-4-15(8-20)21(17(13)22)7-14-9-25-10-19-14/h5,9-10,13,15H,3-4,6-8H2,1-2H3/t13-,15+/m0/s1
• InChIKey: NZSGRZHDCSMNEQ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2,5-dimethylfuran-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(2,5-dimethylfuran-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(2,5-dimethyl-3-furoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0328703
• LogD (pH = 7.4): 1.0330122
• Log P: 1.0330139
• Molar Refractivity: 94.5861 cm^3
• Polarizability: 35.501846 Å^3
• Polar Surface Area: 66.65 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: 0.8
• LOG S: -2.5
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3