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

• ChemBase ID: 760830
• Molecular Formular: C17H21N7O2S
• Molecular Mass: 387.45934
• Monoisotopic Mass: 387.14774395
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CSc3n(cnn3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)CSc1nncn1C
• InChI: InChI=1S/C17H21N7O2S/c1-22-11-20-21-17(22)27-10-15(25)24-8-12-2-3-13(24)9-23(7-12)16(26)14-6-18-4-5-19-14/h4-6,11-13H,2-3,7-10H2,1H3/t12-,13+/m0/s1
• InChIKey: YQWPGONQIHALQB-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.690382
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.313818
• LogD (pH = 7.4): -1.3136953
• Log P: -1.3136938
• Molar Refractivity: 102.3331 cm^3
• Polarizability: 38.163982 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.68
• LOG S: -2.75
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 4