N,N-dimethyl-2-[(1S,5R)-3-(2-methylquinolin-4-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 698494
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)[C@@H]2CN(c3c4c(nc(c3)C)cccc4)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Cc1nc2ccccc2c(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C21H26N4O2/c1-14-10-19(17-6-4-5-7-18(17)22-14)24-11-15-8-9-16(12-24)25(21(15)27)13-20(26)23(2)3/h4-7,10,15-16H,8-9,11-13H2,1-3H3/t15-,16+/m0/s1
• InChIKey: UPLIVDKNVWNPCG-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-3-(2-methylquinolin-4-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-3-(2-methylquinolin-4-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-[(1S*,5R*)-3-(2-methyl-4-quinolinyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl]acetamide

理论计算性质

Provided by Chembridge

• Log P: 1.46
• LOG S: -3.12
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 104.2443 cm^3
• 极化性: 41.053276 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 19.53281
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.54333025
• LogD (pH = 7.4): 0.059504185
• Log P: 1.2463771