(1S,5R)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 864886
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCN1C(=O)CCC1)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)CCN1CCCC1=O
• InChI: InChI=1S/C17H24N4O2S/c22-16-2-1-5-20(16)7-6-19-8-13-3-4-15(10-19)21(17(13)23)9-14-11-24-12-18-14/h11-13,15H,1-10H2/t13-,15+/m0/s1
• InChIKey: ZBHAELQNQZAJBM-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[2-(2-oxo-1-pyrrolidinyl)ethyl]-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): -2.238782
• LogD (pH = 7.4): -0.5515152
• Log P: -0.11488117
• Molar Refractivity: 92.0172 cm^3
• Polarizability: 35.688324 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.35
• LOG S: -2.75
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5