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

• ChemBase ID: 664410
• Molecular Formular: C18H24N6OS
• Molecular Mass: 372.48776
• Monoisotopic Mass: 372.17323042
• SMILES: n1c(nc(cc1N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncsc1)C)N(C)C
• Canonical SMILES: Cc1cc(nc(n1)N(C)C)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H24N6OS/c1-12-6-16(21-18(20-12)22(2)3)23-7-13-4-5-15(9-23)24(17(13)25)8-14-10-26-11-19-14/h6,10-11,13,15H,4-5,7-9H2,1-3H3/t13-,15+/m0/s1
• InChIKey: DYNHLLVNXJMSDL-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-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): 0.14085433
• LogD (pH = 7.4): 1.4256867
• Log P: 1.8928444
• Molar Refractivity: 103.274 cm^3
• Polarizability: 38.155807 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.37
• LOG S: -3.09
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4