(1S,5R)-3-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 848303
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCc3nc(sc3)N)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C16H24N4O3S/c1-23-7-6-20-13-4-2-11(15(20)22)8-19(9-13)14(21)5-3-12-10-24-16(17)18-12/h10-11,13H,2-9H2,1H3,(H2,17,18)/t11-,13+/m0/s1
• InChIKey: ZZXWSDBQAHCCKY-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.26642033
• LogD (pH = 7.4): -0.20612979
• Log P: -0.20530067
• Molar Refractivity: 91.1287 cm^3
• Polarizability: 34.926964 Å^3
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.16
• LOG S: -2.94
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 6