(1S,6R)-9-[2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 548704
• Molecular Formular: C16H18N4O2S2
• Molecular Mass: 362.46972
• Monoisotopic Mass: 362.08711784
• SMILES: c12c(sc(c2)C)ncnc1SCC(=O)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)CSc1ncnc2c1cc(s2)C
• InChI: InChI=1S/C16H18N4O2S2/c1-9-4-12-15(18-8-19-16(12)24-9)23-7-14(22)20-10-2-3-11(20)6-17-13(21)5-10/h4,8,10-11H,2-3,5-7H2,1H3,(H,17,21)/t10-,11+/m1/s1
• InChIKey: JGOVTDCOTUCZKB-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-[2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-[2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-{[(6-methylthieno[2,3-d]pyrimidin-4-yl)thio]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.829669
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4543445
• LogD (pH = 7.4): 1.4543526
• Log P: 1.4543529
• Molar Refractivity: 94.4068 cm^3
• Polarizability: 36.466686 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.44
• LOG S: -3.08
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3