(1S,6R)-9-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 731669
• Molecular Formular: C15H18N4OS
• Molecular Mass: 302.39462
• Monoisotopic Mass: 302.12013222
• SMILES: c12c(N3[C@H]4CC(=O)NC[C@@H]3CC4)ncnc1sc(c2C)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C15H18N4OS/c1-8-9(2)21-15-13(8)14(17-7-18-15)19-10-3-4-11(19)6-16-12(20)5-10/h7,10-11H,3-6H2,1-2H3,(H,16,20)/t10-,11+/m1/s1
• InChIKey: YRGWPRWCUXNMER-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.222929
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.634508
• LogD (pH = 7.4): 2.6404655
• Log P: 2.640542
• Molar Refractivity: 83.2699 cm^3
• Polarizability: 31.37033 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.7
• LOG S: -2.0
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 1