3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 559700
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCc3c(nc(nc3C)O)C)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C17H26N4O4S/c1-11-15(12(2)19-17(23)18-11)6-7-16(22)21-9-13-4-5-14(21)10-20(8-13)26(3,24)25/h13-14H,4-10H2,1-3H3,(H,18,19,23)/t13-,14+/m0/s1
• InChIKey: QEBGTKAOPIPXPU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: 4,6-dimethyl-5-{3-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-3-oxopropyl}pyrimidin-2-ol

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): -0.4504453
• LogD (pH = 7.4): -0.4504387
• Log P: -0.45043814
• 摩尔折射率: 97.1001 cm^3
• 极化性: 38.096157 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.52
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 3