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

• ChemBase ID: 441122
• Molecular Formular: C15H19N5OS
• Molecular Mass: 317.40926
• Monoisotopic Mass: 317.13103125
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc[nH]c1)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1nc[nH]c1
• InChI: InChI=1S/C15H19N5OS/c21-15-11-1-2-14(20(15)6-13-8-22-10-18-13)7-19(4-11)5-12-3-16-9-17-12/h3,8-11,14H,1-2,4-7H2,(H,16,17)/t11-,14+/m0/s1
• InChIKey: BIQQOXMVXUPSKD-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(1H-imidazol-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(1H-imidazol-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(1H-imidazol-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1274669
• LogD (pH = 7.4): -0.011077238
• Log P: 0.100051984
• Molar Refractivity: 83.8768 cm^3
• Polarizability: 32.395855 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.88
• LOG S: -2.07
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4