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

• ChemBase ID: 675420
• Molecular Formular: C18H24N6OS
• Molecular Mass: 372.48776
• Monoisotopic Mass: 372.17323042
• SMILES: N1(C(=O)CSc2n(cnn2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)CSc1nncn1C
• InChI: InChI=1S/C18H24N6OS/c1-22-13-20-21-18(22)26-12-17(25)24-10-15-4-5-16(24)11-23(9-15)8-14-3-2-6-19-7-14/h2-3,6-7,13,15-16H,4-5,8-12H2,1H3/t15-,16+/m0/s1
• InChIKey: IQUJYNGGPSRCMU-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.690544
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.0503788
• LogD (pH = 7.4): -0.33601388
• Log P: 0.1615327
• Molar Refractivity: 104.5329 cm^3
• Polarizability: 39.49507 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.76
• LOG S: -1.26
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5