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

• ChemBase编号: 633475
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: N1(C(=O)c2ccccc2)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)c1ccccc1)CSc1nncn1C
• InChI: InChI=1S/C19H23N5O2S/c1-22-13-20-21-19(22)27-12-17(25)24-10-14-7-8-16(24)11-23(9-14)18(26)15-5-3-2-4-6-15/h2-6,13-14,16H,7-12H2,1H3/t14-,16+/m0/s1
• InChIKey: YXDFIGSYXSNHCI-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: (1S*,5R*)-3-benzoyl-6-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 18.690382
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7356766
• LogD (pH = 7.4): 0.7357992
• Log P: 0.7358008
• 摩尔折射率: 107.0189 cm^3
• 极化性: 39.87969 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.76
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4