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

• ChemBase编号: 661894
• 分子式: C20H19F2N3O2
• 平均质量: 371.3805664
• 单一同位素质量: 371.1445333
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(cc(cc3)F)F)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C20H19F2N3O2/c21-14-5-7-17(18(22)9-14)20(27)24-10-13-4-6-16(12-24)25(19(13)26)11-15-3-1-2-8-23-15/h1-3,5,7-9,13,16H,4,6,10-12H2/t13-,16+/m0/s1
• InChIKey: BBSDEYLTQTWHEL-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,4-difluorobenzoyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2,4-difluorobenzoyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2,4-difluorobenzoyl)-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): 1.8849117
• LogD (pH = 7.4): 1.9023571
• Log P: 1.9025844
• 摩尔折射率: 94.8408 cm^3
• 极化性: 35.758354 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.25
• LOG S: -2.13
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3