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

• ChemBase编号: 616681
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(ncc3CC)C)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: CCc1cnc(nc1N1C[C@H]2CC[C@@H](C1)C(=O)N2Cc1ccccc1)C
• InChI: InChI=1S/C21H26N4O/c1-3-17-11-22-15(2)23-20(17)24-13-18-9-10-19(14-24)25(21(18)26)12-16-7-5-4-6-8-16/h4-8,11,18-19H,3,9-10,12-14H2,1-2H3/t18-,19+/m0/s1
• InChIKey: MMVFIFLBSGARFL-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1521935
• LogD (pH = 7.4): 3.780652
• Log P: 3.7997758
• 摩尔折射率: 103.8883 cm^3
• 极化性: 39.11959 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.94
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4