(1S,5R)-3-(2-methyl-5-propylpyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 742932
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(ncc3CCC)C)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: CCCc1cnc(nc1N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)C
• InChI: InChI=1S/C21H27N5O/c1-3-6-16-11-23-15(2)24-20(16)25-12-17-8-9-19(14-25)26(21(17)27)13-18-7-4-5-10-22-18/h4-5,7,10-11,17,19H,3,6,8-9,12-14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: MYFOHYRLJGVFAO-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-methyl-5-propylpyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-methyl-5-propylpyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-methyl-5-propyl-4-pyrimidinyl)-6-(2-pyridinylmethyl)-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): 2.4848514
• LogD (pH = 7.4): 3.1263428
• Log P: 3.1453583
• 摩尔折射率: 105.8102 cm^3
• 极化性: 40.063274 Å^3
• 极化表面积: 62.22 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: 1.6
• LOG S: -1.93
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5