(1S,5R)-6-(2-methoxyethyl)-3-{2-methylthieno[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 350345
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)c2c(nc(n1)C)scc2
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C17H22N4O2S/c1-11-18-15(14-5-8-24-16(14)19-11)20-9-12-3-4-13(10-20)21(17(12)22)6-7-23-2/h5,8,12-13H,3-4,6-7,9-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: SQFRLOHTTSQSJU-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2-methoxyethyl)-3-{2-methylthieno[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(2-methoxyethyl)-3-{2-methylthieno[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(2-methoxyethyl)-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.143567
• LogD (pH = 7.4): 2.2465358
• Log P: 2.248024
• Molar Refractivity: 93.9697 cm^3
• Polarizability: 35.84412 Å^3
• Polar Surface Area: 58.56 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: 1.13
• LOG S: -2.69
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4