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

• ChemBase编号: 462024
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOc1ccc(F)cc1)Cc1ncccc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C21H26FN3O/c22-18-5-8-21(9-6-18)26-12-11-25-14-17-4-7-20(25)16-24(13-17)15-19-3-1-2-10-23-19/h1-3,5-6,8-10,17,20H,4,7,11-16H2/t17-,20+/m0/s1
• InChIKey: NXNYBOLJBRWWEL-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-(4-fluorophenoxy)ethyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-(4-fluorophenoxy)ethyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[2-(4-fluorophenoxy)ethyl]-3-(2-pyridinylmethyl)-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): -0.10442385
• LogD (pH = 7.4): 1.6240703
• Log P: 2.9823992
• 摩尔折射率: 100.5617 cm^3
• 极化性: 39.35803 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -1.65
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6