(1R,5S)-6-methyl-3-{2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 656161
• 分子式: C16H18F3N3O3
• 平均质量: 357.3276296
• 单一同位素质量: 357.13002611
• SMILES: c1(c(=O)n(CC(=O)N2C[C@@H]3C(=O)N([C@H](C2)CC3)C)ccc1)C(F)(F)F
• Canonical SMILES: CN1[C@H]2CC[C@@H](C1=O)CN(C2)C(=O)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O3/c1-20-11-5-4-10(14(20)24)7-22(8-11)13(23)9-21-6-2-3-12(15(21)25)16(17,18)19/h2-3,6,10-11H,4-5,7-9H2,1H3/t10-,11+/m1/s1
• InChIKey: GXTKVVMWJDMPNZ-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-methyl-3-{2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-6-methyl-3-{2-[2-oxo-3-(trifluoromethyl)pyridin-1-yl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-6-methyl-3-{[2-oxo-3-(trifluoromethyl)pyridin-1(2H)-yl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.271461
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.12342196
• LogD (pH = 7.4): -0.12342188
• Log P: -0.12342188
• 摩尔折射率: 83.4765 cm^3
• 极化性: 30.652842 Å^3
• 极化表面积: 60.93 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: 0.44
• LOG S: -2.18
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3