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

• ChemBase ID: 479507
• Molecular Formular: C19H19N5OS
• Molecular Mass: 365.45206
• Monoisotopic Mass: 365.13103125
• SMILES: N1(C(=O)c2cc3scnc3cc2)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)c1ccc2c(c1)scn2
• InChI: InChI=1S/C19H19N5OS/c25-18(14-3-5-16-17(8-14)26-12-22-16)24-10-13-2-4-15(24)11-23(9-13)19-20-6-1-7-21-19/h1,3,5-8,12-13,15H,2,4,9-11H2/t13-,15+/m0/s1
• InChIKey: XVAAGHJQMXIWSO-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4728384
• LogD (pH = 7.4): 2.4750376
• Log P: 2.4750657
• Molar Refractivity: 100.9808 cm^3
• Polarizability: 38.839905 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.67
• LOG S: -3.29
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2