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

• ChemBase ID: 604707
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncsc2)nc(cc(n1)OC)OC
• Canonical SMILES: COc1cc(OC)nc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H21N5O3S/c1-24-14-5-15(25-2)20-17(19-14)21-6-11-3-4-13(8-21)22(16(11)23)7-12-9-26-10-18-12/h5,9-11,13H,3-4,6-8H2,1-2H3/t11-,13+/m0/s1
• InChIKey: CSKFDYXUKBWZAG-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.9071304
• LogD (pH = 7.4): 1.9322159
• Log P: 1.9325454
• Molar Refractivity: 97.4938 cm^3
• Polarizability: 36.682384 Å^3
• Polar Surface Area: 80.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.23
• LOG S: -3.84
• Polar Surface Area: 80.68 Å^2
• Rotatable Bonds: 5