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

• ChemBase ID: 719628
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: N1([C@H]2CN(c3nccnc3)C[C@@H](C1)CC2)C(=O)CCc1nc([nH]n1)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H23N7O/c1-12-20-15(22-21-12)4-5-17(25)24-10-13-2-3-14(24)11-23(9-13)16-8-18-6-7-19-16/h6-8,13-14H,2-5,9-11H2,1H3,(H,20,21,22)/t13-,14+/m0/s1
• InChIKey: ZFKHCHRDCSTJST-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC Traditional name: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• Synonyms: (1S*,5R*)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.131255
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3812173
• LogD (pH = 7.4): 0.3743516
• Log P: 0.38212475
• Molar Refractivity: 94.8632 cm^3
• Polarizability: 35.163944 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: -0.08
• LOG S: -2.93
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4