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

• ChemBase ID: 741365
• Molecular Formular: C17H22N6OS
• Molecular Mass: 358.46118
• Monoisotopic Mass: 358.15758035
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncsc2)nc(nc(c1C)C)N
• Canonical SMILES: Nc1nc(C)c(c(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C17H22N6OS/c1-10-11(2)20-17(18)21-15(10)22-5-12-3-4-14(7-22)23(16(12)24)6-13-8-25-9-19-13/h8-9,12,14H,3-7H2,1-2H3,(H2,18,20,21)/t12-,14+/m0/s1
• InChIKey: JEOATUGGFBTFOJ-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.802816
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.30570576
• LogD (pH = 7.4): 0.9560765
• Log P: 1.469296
• Molar Refractivity: 98.587 cm^3
• Polarizability: 36.24973 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.54
• LOG S: -2.27
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 3