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

• ChemBase ID: 421298
• Molecular Formular: C14H16N4OS
• Molecular Mass: 288.36804
• Monoisotopic Mass: 288.10448215
• SMILES: c1(N2[C@H]3CC(=O)NC[C@@H]2CC3)c2c(nc(n1)C)scc2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C14H16N4OS/c1-8-16-13(11-4-5-20-14(11)17-8)18-9-2-3-10(18)7-15-12(19)6-9/h4-5,9-10H,2-3,6-7H2,1H3,(H,15,19)/t9-,10+/m1/s1
• InChIKey: XEXWJNNKHNIQNY-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.009074
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9838226
• LogD (pH = 7.4): 2.076976
• Log P: 2.0783057
• Molar Refractivity: 77.7968 cm^3
• Polarizability: 29.620682 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: 0.06
• LOG S: -2.67
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 1