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

• ChemBase编号: 437627
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)COc3cc(F)ccc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: Fc1cccc(c1)OCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C21H22FN3O3/c22-16-4-3-6-19(10-16)28-14-20(26)24-11-15-7-8-18(13-24)25(21(15)27)12-17-5-1-2-9-23-17/h1-6,9-10,15,18H,7-8,11-14H2/t15-,18+/m0/s1
• InChIKey: YVSYGWTUDXCDAE-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.564978
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4049389
• LogD (pH = 7.4): 1.4223843
• Log P: 1.4226116
• 摩尔折射率: 99.916 cm^3
• 极化性: 38.77639 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -1.64
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5