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

• ChemBase ID: 734421
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: N1(c2c3c(ncn2)scc3)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ncnc2c1ccs2)C
• InChI: InChI=1S/C18H22N4OS/c1-12(2)5-7-22-14-4-3-13(18(22)23)9-21(10-14)16-15-6-8-24-17(15)20-11-19-16/h5-6,8,11,13-14H,3-4,7,9-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: HWEVHKMJWMKGMI-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1035185
• LogD (pH = 7.4): 3.1144977
• Log P: 3.1146395
• Molar Refractivity: 97.42 cm^3
• Polarizability: 36.802814 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.76
• LOG S: -4.05
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3