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

• ChemBase编号: 526633
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCOc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)CCOc1ccc(cc1)F
• InChI: InChI=1S/C18H27FN2O2/c1-22-10-9-21-13-15-2-5-17(21)14-20(12-15)8-11-23-18-6-3-16(19)4-7-18/h3-4,6-7,15,17H,2,5,8-14H2,1H3/t15-,17+/m0/s1
• InChIKey: SKYHUHLYJYEJBQ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(4-fluorophenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[2-(4-fluorophenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[2-(4-fluorophenoxy)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): -1.2053647
• LogD (pH = 7.4): 0.35793707
• Log P: 2.3471513
• 摩尔折射率: 89.6717 cm^3
• 极化性: 35.04569 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: 2.29
• LOG S: -2.5
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7