(1S,5R)-3-(pyridin-3-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 664811
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cnccc1)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1cccnc1
• InChI: InChI=1S/C17H20N4OS/c22-17-14-3-4-16(21(17)9-15-11-23-12-19-15)10-20(8-14)7-13-2-1-5-18-6-13/h1-2,5-6,11-12,14,16H,3-4,7-10H2/t14-,16+/m0/s1
• InChIKey: PCBDSCBGCXNCOO-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(pyridin-3-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(pyridin-3-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(pyridin-3-ylmethyl)-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): -1.1263622
• LogD (pH = 7.4): 0.53295666
• Log P: 0.9193777
• Molar Refractivity: 89.2873 cm^3
• Polarizability: 34.653656 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: 0.0
• LOG S: -1.6
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4