(1S,5R)-3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 645332
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc2n(c1)ccc(c2)C)Cc1ncsc1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C20H23N5OS/c1-14-4-5-24-9-16(22-19(24)6-14)8-23-7-15-2-3-18(11-23)25(20(15)26)10-17-12-27-13-21-17/h4-6,9,12-13,15,18H,2-3,7-8,10-11H2,1H3/t15-,18+/m0/s1
• InChIKey: ZLLSTFYEAURRHW-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.05665476
• LogD (pH = 7.4): 1.379732
• Log P: 1.518247
• Molar Refractivity: 105.8416 cm^3
• Polarizability: 40.276386 Å^3
• Polar Surface Area: 53.74 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: 1.09
• LOG S: -2.91
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 4