(1S,5R)-3-[2-(3,4-dimethylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 581223
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCOc1cc(c(cc1)C)C)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)CCOc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H32N2O2/c1-16-4-7-20(12-17(16)2)24-11-8-21-13-18-5-6-19(15-21)22(14-18)9-10-23-3/h4,7,12,18-19H,5-6,8-11,13-15H2,1-3H3/t18-,19+/m0/s1
• InChIKey: LLSNOICBKVXHSL-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(3,4-dimethylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[2-(3,4-dimethylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[2-(3,4-dimethylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.38532534
• LogD (pH = 7.4): 1.1573336
• Log P: 3.231292
• 摩尔折射率: 99.5377 cm^3
• 极化性: 38.930363 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.25
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7