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

• ChemBase编号: 477437
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncccc2)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C20H23N3O3/c1-13-9-18(14(2)26-13)20(25)22-10-15-6-7-17(12-22)23(19(15)24)11-16-5-3-4-8-21-16/h3-5,8-9,15,17H,6-7,10-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: GMDGEMNESQKDKZ-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -1.4

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.138876
• LogD (pH = 7.4): 1.1563214
• Log P: 1.1565487
• 摩尔折射率: 97.2208 cm^3
• 极化性: 36.763924 Å^3
• 极化表面积: 66.65 Å^2