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

• ChemBase编号: 320685
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(c2c(c(ncn2)C)C)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ncnc(c1C)C
• InChI: InChI=1S/C16H24N4O2/c1-11-12(2)17-10-18-15(11)19-8-13-4-5-14(9-19)20(16(13)21)6-7-22-3/h10,13-14H,4-9H2,1-3H3/t13-,14+/m0/s1
• InChIKey: ILZRQMDZZWWBKA-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.64551246
• LogD (pH = 7.4): 1.09724
• Log P: 1.1077226
• 摩尔折射率: 85.6853 cm^3
• 极化性: 32.08502 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.53
• LOG S: -1.87
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4