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

• ChemBase编号: 528878
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: N1(C(=O)[C@@H]2CN(c3c4c(nc(c3)C)cccc4)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: Cc1nc2ccccc2c(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C23H24N4O/c1-16-12-22(20-7-2-3-8-21(20)25-16)26-13-17-9-10-19(15-26)27(23(17)28)14-18-6-4-5-11-24-18/h2-8,11-12,17,19H,9-10,13-15H2,1H3/t17-,19+/m0/s1
• InChIKey: KOLPKCFZYAPTQZ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-methylquinolin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-methylquinolin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-methylquinolin-4-yl)-6-(pyridin-2-ylmethyl)-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): 0.90887684
• LogD (pH = 7.4): 1.5291566
• Log P: 2.7162569
• 摩尔折射率: 108.4776 cm^3
• 极化性: 43.03801 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.64
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3