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

• ChemBase编号: 593301
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)[C@@H]2CN(c3nc4c(nc3)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)c1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C19H23N5O2/c1-22(2)18(25)12-24-14-8-7-13(19(24)26)10-23(11-14)17-9-20-15-5-3-4-6-16(15)21-17/h3-6,9,13-14H,7-8,10-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: ANOGMFCZHINNAS-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(quinoxalin-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-(quinoxalin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-[(1S*,5R*)-7-oxo-3-(2-quinoxalinyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8767916
• LogD (pH = 7.4): 0.8776316
• Log P: 0.87764233
• 摩尔折射率: 97.4374 cm^3
• 极化性: 38.404984 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.72
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3