(1S,5R)-N-(2-ethoxyphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 550309
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(=O)N([C@H]2CN(C(=O)Nc3c(OCC)cccc3)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1ccccc1OCC
• InChI: InChI=1S/C19H27N3O3/c1-3-11-22-15-10-9-14(18(22)23)12-21(13-15)19(24)20-16-7-5-6-8-17(16)25-4-2/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,20,24)/t14-,15+/m0/s1
• InChIKey: NQUDIHDEAXYEOA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(2-ethoxyphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-(2-ethoxyphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-(2-ethoxyphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.869324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1608992
• LogD (pH = 7.4): 2.1608856
• Log P: 2.1608996
• 摩尔折射率: 97.4202 cm^3
• 极化性: 37.04029 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.52
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5