(1S,5R)-3-[2-(4-fluorophenoxy)ethyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 537042
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCOc1ccc(F)cc1)Cc1ncccc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C21H24FN3O2/c22-17-5-8-20(9-6-17)27-12-11-24-13-16-4-7-19(15-24)25(21(16)26)14-18-3-1-2-10-23-18/h1-3,5-6,8-10,16,19H,4,7,11-15H2/t16-,19+/m0/s1
• InChIKey: GQCWNMKNOCMKAW-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(4-fluorophenoxy)ethyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(4-fluorophenoxy)ethyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[2-(4-fluorophenoxy)ethyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16727142
• LogD (pH = 7.4): 1.8717333
• Log P: 2.3228633
• 摩尔折射率: 100.2349 cm^3
• 极化性: 39.053143 Å^3
• 极化表面积: 45.67 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: 2.19
• LOG S: -2.46
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6