(1R,5S)-6-methyl-3-[2-(pyridin-2-ylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 421380
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: C1(=O)N([C@@H]2CN(C(=O)CSc3ncccc3)C[C@H]1CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H](C1=O)CN(C2)C(=O)CSc1ccccn1
• InChI: InChI=1S/C15H19N3O2S/c1-17-12-6-5-11(15(17)20)8-18(9-12)14(19)10-21-13-4-2-3-7-16-13/h2-4,7,11-12H,5-6,8-10H2,1H3/t11-,12+/m1/s1
• InChIKey: ACZPMUPOUJOQFE-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-methyl-3-[2-(pyridin-2-ylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-6-methyl-3-[2-(pyridin-2-ylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-6-methyl-3-[(pyridin-2-ylthio)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 18.76803
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.54012936
• LogD (pH = 7.4): 0.5429408
• Log P: 0.54297674
• 摩尔折射率: 82.366 cm^3
• 极化性: 31.884363 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.64
• LOG S: -1.97
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3