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

• ChemBase ID: 629370
• Molecular Formular: C17H19N7OS
• Molecular Mass: 369.44406
• Monoisotopic Mass: 369.13717926
• SMILES: n1c2n(nc1CN1C[C@H]3C(=O)N([C@@H](C1)CC3)Cc1ncsc1)cccn2
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1nc2n(n1)cccn2
• InChI: InChI=1S/C17H19N7OS/c25-16-12-2-3-14(23(16)7-13-10-26-11-19-13)8-22(6-12)9-15-20-17-18-4-1-5-24(17)21-15/h1,4-5,10-12,14H,2-3,6-9H2/t12-,14+/m0/s1
• InChIKey: GHJXGQXVGNURHL-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.2880778
• LogD (pH = 7.4): 0.9107865
• Log P: 1.0020479
• Molar Refractivity: 108.5018 cm^3
• Polarizability: 36.801525 Å^3
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.21
• LOG S: -3.02
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 4