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

• ChemBase ID: 561327
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(c(cn3)C(=O)C)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)c1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C18H21N5O2S/c1-11-16(12(2)24)5-19-18(21-11)22-6-13-3-4-15(8-22)23(17(13)25)7-14-9-26-10-20-14/h5,9-10,13,15H,3-4,6-8H2,1-2H3/t13-,15+/m0/s1
• InChIKey: ZEDIRGNTFJXWNA-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(5-acetyl-4-methylpyrimidin-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(5-acetyl-4-methylpyrimidin-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(5-acetyl-4-methylpyrimidin-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.753198
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.7465745
• LogD (pH = 7.4): 0.7479727
• Log P: 0.74799055
• Molar Refractivity: 98.9347 cm^3
• Polarizability: 37.10305 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.16
• LOG S: -2.9
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4