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

• ChemBase编号: 325220
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)nc(nc(c1C)CC)N
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nc(N)nc(c1C)CC
• InChI: InChI=1S/C17H27N5O2/c1-4-14-11(2)15(20-17(18)19-14)21-9-12-5-6-13(10-21)22(16(12)23)7-8-24-3/h12-13H,4-10H2,1-3H3,(H2,18,19,20)/t12-,13+/m0/s1
• InChIKey: ANYKGXOXVWMVEU-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.780117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.056743473
• LogD (pH = 7.4): 1.2525402
• Log P: 1.6581186
• 摩尔折射率: 94.9586 cm^3
• 极化性: 35.071907 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.63
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5