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

• ChemBase ID: 862121
• Molecular Formular: C18H24N6OS
• Molecular Mass: 372.48776
• Monoisotopic Mass: 372.17323042
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cnc(nc1)N(C)C)Cc1ncsc1
• Canonical SMILES: CN(c1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C18H24N6OS/c1-22(2)18-19-5-13(6-20-18)7-23-8-14-3-4-16(10-23)24(17(14)25)9-15-11-26-12-21-15/h5-6,11-12,14,16H,3-4,7-10H2,1-2H3/t14-,16+/m0/s1
• InChIKey: XMDLPHUWXVNCHV-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.584295
• LogD (pH = 7.4): 0.83108217
• Log P: 1.0003697
• Molar Refractivity: 102.4831 cm^3
• Polarizability: 38.607502 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.35
• LOG S: -3.52
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5