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

• ChemBase编号: 826091
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)[C@@H]2CN(c3nc4c(cc3)cccc4)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C20H24N4O2/c1-22(2)19(25)13-24-16-9-7-15(20(24)26)11-23(12-16)18-10-8-14-5-3-4-6-17(14)21-18/h3-6,8,10,15-16H,7,9,11-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: MOUVEHZYLMJGKS-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.53281
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2722362
• LogD (pH = 7.4): 1.6998357
• Log P: 1.7094644
• 摩尔折射率: 99.9663 cm^3
• 极化性: 39.29105 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.08
• LOG S: -3.01
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3