2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 534443
• Molecular Formular: C16H21N7OS
• Molecular Mass: 359.44924
• Monoisotopic Mass: 359.15282933
• SMILES: n1c([nH]nc1C)SCC(=O)N1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H21N7OS/c1-11-19-16(21-20-11)25-10-14(24)23-8-12-3-4-13(23)9-22(7-12)15-17-5-2-6-18-15/h2,5-6,12-13H,3-4,7-10H2,1H3,(H,19,20,21)/t12-,13+/m0/s1
• InChIKey: AOWYKPBCQIPWOC-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: (1S*,5R*)-6-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.308701
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.396064
• LogD (pH = 7.4): 1.349815
• Log P: 1.398871
• Molar Refractivity: 98.6042 cm^3
• Polarizability: 36.410206 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -3.23
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4