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

• ChemBase编号: 852499
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: C1(=O)N([C@H]2CN(c3cc(ncn3)COC)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ncnc(c1)COC
• InChI: InChI=1S/C16H24N4O3/c1-22-6-5-20-14-4-3-12(16(20)21)8-19(9-14)15-7-13(10-23-2)17-11-18-15/h7,11-12,14H,3-6,8-10H2,1-2H3/t12-,14+/m0/s1
• InChIKey: BXYWOEOIYKISHL-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4080692
• LogD (pH = 7.4): 0.42002508
• Log P: 0.42017972
• 摩尔折射率: 87.0975 cm^3
• 极化性: 32.951237 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.65
• LOG S: -2.29
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6