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

• ChemBase ID: 333686
• Molecular Formular: C19H25N5OS
• Molecular Mass: 371.4997
• Monoisotopic Mass: 371.17798145
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(ncc3CCC)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CCCc1cnc(nc1N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C19H25N5OS/c1-3-4-14-7-20-13(2)22-18(14)23-8-15-5-6-17(10-23)24(19(15)25)9-16-11-26-12-21-16/h7,11-12,15,17H,3-6,8-10H2,1-2H3/t15-,17+/m0/s1
• InChIKey: MYRQSVNITLTQNQ-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2938864
• LogD (pH = 7.4): 2.9146926
• Log P: 2.9334378
• Molar Refractivity: 103.1755 cm^3
• Polarizability: 38.7632 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.31
• LOG S: -3.03
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5