(1R,5S)-3-(2-amino-6-methylpyrimidin-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 594204
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: C1(=O)N([C@@H]2CN(c3nc(nc(c3)C)N)C[C@H]1CC2)C
• Canonical SMILES: Cc1nc(N)nc(c1)N1C[C@H]2CC[C@@H](C1)N(C2=O)C
• InChI: InChI=1S/C13H19N5O/c1-8-5-11(16-13(14)15-8)18-6-9-3-4-10(7-18)17(2)12(9)19/h5,9-10H,3-4,6-7H2,1-2H3,(H2,14,15,16)/t9-,10+/m1/s1
• InChIKey: QKBHBWKCDCFFCB-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-(2-amino-6-methylpyrimidin-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-3-(2-amino-6-methylpyrimidin-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-3-(2-amino-6-methylpyrimidin-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 17.019346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.347319
• LogD (pH = 7.4): -0.20107132
• Log P: 0.49113682
• 摩尔折射率: 74.247 cm^3
• 极化性: 27.089333 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.17
• LOG S: -1.44
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 1