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

• ChemBase ID: 658324
• Molecular Formular: C20H21N5OS
• Molecular Mass: 379.47864
• Monoisotopic Mass: 379.14668132
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncccc2)c2c(nc(n1)C)scc2
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C20H21N5OS/c1-13-22-18(17-7-9-27-19(17)23-13)24-10-14-5-6-16(12-24)25(20(14)26)11-15-4-2-3-8-21-15/h2-4,7-9,14,16H,5-6,10-12H2,1H3/t14-,16+/m0/s1
• InChIKey: WEPGWYRNQZVTMJ-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-{2-methylthieno[2,3-d]pyrimidin-4-yl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-{2-methylthieno[2,3-d]pyrimidin-4-yl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8957162
• LogD (pH = 7.4): 3.0165532
• Log P: 3.018274
• Molar Refractivity: 104.8597 cm^3
• Polarizability: 40.13875 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.31
• LOG S: -1.78
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3