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

• ChemBase编号: 658237
• 分子式: C21H21F2N3O2
• 平均质量: 385.4071464
• 单一同位素质量: 385.16018337
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3c(c(F)ccc3)F)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H21F2N3O2/c22-18-6-3-4-14(20(18)23)10-19(27)25-11-15-7-8-17(13-25)26(21(15)28)12-16-5-1-2-9-24-16/h1-6,9,15,17H,7-8,10-13H2/t15-,17+/m0/s1
• InChIKey: LIAFUEAFDCUZIG-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.865077
• LogD (pH = 7.4): 1.8825225
• Log P: 1.8827498
• 摩尔折射率: 98.8922 cm^3
• 极化性: 37.78759 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.38
• LOG S: -1.89
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4