(1R,5S)-3-[(2-aminopyridin-3-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 786429
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: C1(=O)N([C@@H]2CN(C[C@H]1CC2)Cc1c(nccc1)N)C
• Canonical SMILES: CN1[C@H]2CC[C@@H](C1=O)CN(C2)Cc1cccnc1N
• InChI: InChI=1S/C14H20N4O/c1-17-12-5-4-11(14(17)19)8-18(9-12)7-10-3-2-6-16-13(10)15/h2-3,6,11-12H,4-5,7-9H2,1H3,(H2,15,16)/t11-,12+/m1/s1
• InChIKey: GVRMUNNFYTYNOC-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7137764
• LogD (pH = 7.4): -0.9317765
• Log P: 0.22017148
• 摩尔折射率: 75.0024 cm^3
• 极化性: 28.418818 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.38
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 2