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

• ChemBase编号: 492101
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCc3c(nc(nc3C)O)C)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C19H28N4O4/c1-12-16(13(2)21-19(26)20-12)6-7-17(24)22-10-14-4-5-15(11-22)23(18(14)25)8-9-27-3/h14-15H,4-11H2,1-3H3,(H,20,21,26)/t14-,15+/m0/s1
• InChIKey: DUFYUAPNJBSGOL-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.12111006
• LogD (pH = 7.4): 0.12111665
• Log P: 0.121117204
• 摩尔折射率: 99.9446 cm^3
• 极化性: 38.34079 Å^3
• 极化表面积: 95.86 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: 6
• 质子供体: 1
• Log P: -1.38
• LOG S: -2.08
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6