(1S,5R)-3-[2-(2,3-dimethoxyphenyl)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 835548
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3c(c(OC)ccc3)OC)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C20H28N2O5/c1-25-10-9-22-16-8-7-15(20(22)24)12-21(13-16)18(23)11-14-5-4-6-17(26-2)19(14)27-3/h4-6,15-16H,7-13H2,1-3H3/t15-,16+/m0/s1
• InChIKey: JXHOLXRZTXEIFQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(2,3-dimethoxyphenyl)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(2,3-dimethoxyphenyl)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2,3-dimethoxyphenyl)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.64675516
• LogD (pH = 7.4): 0.64675534
• Log P: 0.64675534
• 摩尔折射率: 100.4958 cm^3
• 极化性: 39.15339 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.71
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7