2-(dimethyl-1,3-thiazol-5-yl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 573521
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: c1(CC(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ncccc2)sc(nc1C)C
• Canonical SMILES: Cc1sc(c(n1)C)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C20H26N4OS/c1-14-19(26-15(2)22-14)9-20(25)24-11-16-6-7-18(13-24)23(10-16)12-17-5-3-4-8-21-17/h3-5,8,16,18H,6-7,9-13H2,1-2H3/t16-,18-/m1/s1
• InChIKey: HDYMQUDOWVZNFU-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: (1R*,5R*)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.29589647
• LogD (pH = 7.4): 1.1289312
• Log P: 1.302549
• Molar Refractivity: 102.8109 cm^3
• Polarizability: 40.00843 Å^3
• Polar Surface Area: 49.33 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: 1.47
• LOG S: -1.86
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4