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

• ChemBase编号: 648336
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• 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/C22H21N3O3/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/h1-3,5,7-11,17,19H,4,6,12-14H2/t17-,19+/m0/s1
• InChIKey: ZCCPDQVTZDYOGE-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-benzofuran-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-benzofuran-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(1-benzofuran-5-ylcarbonyl)-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): 1.7586311
• LogD (pH = 7.4): 1.7760766
• Log P: 1.776304
• 摩尔折射率: 103.2491 cm^3
• 极化性: 40.712624 Å^3
• 极化表面积: 66.65 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: 0.81
• LOG S: -1.33
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3