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

• ChemBase编号: 509324
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc4c(OCC4)cc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(c1ccc2c(c1)CCO2)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C22H23N3O3/c26-21(16-5-7-20-15(11-16)8-10-28-20)24-12-17-4-6-19(14-24)25(22(17)27)13-18-3-1-2-9-23-18/h1-3,5,7,9,11,17,19H,4,6,8,10,12-14H2/t17-,19+/m0/s1
• InChIKey: BGFZCJVGBQIYDS-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1-benzofuran-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1-benzofuran-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-6-(pyridin-2-ylmethyl)-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): 1.4817249
• LogD (pH = 7.4): 1.4991704
• Log P: 1.4993978
• 摩尔折射率: 104.1808 cm^3
• 极化性: 39.898994 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.89
• LOG S: -1.41
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3