(1R,5R)-3-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 552420
• Molecular Formular: C18H26N4OS
• Molecular Mass: 346.49024
• Monoisotopic Mass: 346.18273247
• SMILES: c12c(sc(c2C)C)ncnc1N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C18H26N4OS/c1-12-13(2)24-18-16(12)17(19-11-20-18)22-9-14-4-5-15(10-22)21(8-14)6-7-23-3/h11,14-15H,4-10H2,1-3H3/t14-,15-/m1/s1
• InChIKey: CCIQXBOFDPBWOR-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: 4-[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-5,6-dimethylthieno[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.45995414
• LogD (pH = 7.4): 2.1528077
• Log P: 3.5252361
• Molar Refractivity: 99.7696 cm^3
• Polarizability: 37.885593 Å^3
• Polar Surface Area: 41.49 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: 2.69
• LOG S: -3.02
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4