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

• ChemBase编号: 609462
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ccccc2)c(c(nc(n1)C)C)CC
• Canonical SMILES: CCc1c(C)nc(nc1N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1)C
• InChI: InChI=1S/C22H28N4O/c1-4-20-15(2)23-16(3)24-21(20)25-13-18-10-11-19(14-25)26(22(18)27)12-17-8-6-5-7-9-17/h5-9,18-19H,4,10-14H2,1-3H3/t18-,19+/m0/s1
• InChIKey: OBMMDYAZAAHLBA-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-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): 2.770679
• LogD (pH = 7.4): 3.9170806
• Log P: 4.0005035
• 摩尔折射率: 108.4798 cm^3
• 极化性: 40.8835 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: 3.02
• LOG S: -4.44
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4