(1S,5R)-3-{pyrazolo[1,5-a]pyridine-3-carbonyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 421110
• Molecular Formular: C19H19N5O2S
• Molecular Mass: 381.45146
• Monoisotopic Mass: 381.12594587
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncsc2)c2n(nc1)cccc2
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C19H19N5O2S/c25-18-13-4-5-15(23(18)9-14-11-27-12-20-14)10-22(8-13)19(26)16-7-21-24-6-2-1-3-17(16)24/h1-3,6-7,11-13,15H,4-5,8-10H2/t13-,15+/m0/s1
• InChIKey: FYPGTPFRFHUZBQ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-{pyrazolo[1,5-a]pyridine-3-carbonyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-{pyrazolo[1,5-a]pyridine-3-carbonyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-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): 1.0234288
• LogD (pH = 7.4): 1.023581
• Log P: 1.0235829
• Molar Refractivity: 111.6932 cm^3
• Polarizability: 38.681244 Å^3
• Polar Surface Area: 70.81 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: -0.47
• LOG S: -2.89
• Polar Surface Area: 70.81 Å^2
• Rotatable Bonds: 3