(1S,5R)-3-[2-(2,6-dimethoxyphenoxy)ethyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 620367
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)CCOc1c(OC)cccc1OC)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)CCOc1c(OC)cccc1OC
• InChI: InChI=1S/C20H30N2O4/c1-4-10-22-16-9-8-15(20(22)23)13-21(14-16)11-12-26-19-17(24-2)6-5-7-18(19)25-3/h5-7,15-16H,4,8-14H2,1-3H3/t15-,16+/m0/s1
• InChIKey: DGYMOWOCHGJSDK-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(2,6-dimethoxyphenoxy)ethyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(2,6-dimethoxyphenoxy)ethyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[2-(2,6-dimethoxyphenoxy)ethyl]-6-propyl-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): -0.5867206
• LogD (pH = 7.4): 1.1832829
• Log P: 2.1558766
• 摩尔折射率: 100.284 cm^3
• 极化性: 39.426044 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.93
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8