6-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-benzothiazole

• ChemBase ID: 674623
• Molecular Formular: C21H22N4OS
• Molecular Mass: 378.49058
• Monoisotopic Mass: 378.15143234
• SMILES: N1(C(=O)c2cc3scnc3cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)c1ccc2c(c1)scn2
• InChI: InChI=1S/C21H22N4OS/c26-21(16-5-7-19-20(9-16)27-14-23-19)25-11-15-4-6-18(25)13-24(10-15)12-17-3-1-2-8-22-17/h1-3,5,7-9,14-15,18H,4,6,10-13H2/t15-,18+/m0/s1
• InChIKey: GHGIPELAMBGNFA-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-benzothiazole
• IUPAC Traditional name: 6-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-benzothiazole
• Synonyms: 6-{[(1S*,5R*)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.96013045
• LogD (pH = 7.4): 2.2862072
• Log P: 2.4169426
• Molar Refractivity: 105.8055 cm^3
• Polarizability: 41.954548 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: 4
• H Donor: 0
• Log P: 0.93
• LOG S: -1.45
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3