(1S,5R)-3-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 786693
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cn3nccc3C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)Cn1nccc1C
• InChI: InChI=1S/C17H21N5O2S/c1-12-4-5-19-22(12)9-16(23)20-6-13-2-3-15(8-20)21(17(13)24)7-14-10-25-11-18-14/h4-5,10-11,13,15H,2-3,6-9H2,1H3/t13-,15+/m0/s1
• InChIKey: OAURMZIQUXEGAQ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[2-(5-methylpyrazol-1-yl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(5-methyl-1H-pyrazol-1-yl)acetyl]-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): -0.05899878
• LogD (pH = 7.4): -0.058538314
• Log P: -0.05853244
• Molar Refractivity: 104.6548 cm^3
• Polarizability: 35.7214 Å^3
• Polar Surface Area: 71.33 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: -0.08
• LOG S: -3.06
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4