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

• ChemBase编号: 417392
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C1(=O)N([C@H]2CN(c3cc(C4CC4)ncn3)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C17H24N4O2/c1-23-7-6-21-14-5-4-13(17(21)22)9-20(10-14)16-8-15(12-2-3-12)18-11-19-16/h8,11-14H,2-7,9-10H2,1H3/t13-,14+/m0/s1
• InChIKey: UKXGSPWJUASEHK-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(6-cyclopropylpyrimidin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(6-cyclopropylpyrimidin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(6-cyclopropylpyrimidin-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): 1.0636094
• LogD (pH = 7.4): 1.3683589
• Log P: 1.3740975
• 摩尔折射率: 88.0433 cm^3
• 极化性: 33.27357 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 0.66
• LOG S: -2.07
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5