(1S,5R)-6-benzyl-3-(2-hydroxy-4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 348310
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(cc(cc3)OC)O)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C22H24N2O4/c1-28-18-9-10-19(20(25)11-18)22(27)23-13-16-7-8-17(14-23)24(21(16)26)12-15-5-3-2-4-6-15/h2-6,9-11,16-17,25H,7-8,12-14H2,1H3/t16-,17+/m0/s1
• InChIKey: DVZHWUMJABLGNN-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(2-hydroxy-4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(2-hydroxy-4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(2-hydroxy-4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 8.08871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9410348
• LogD (pH = 7.4): 2.8619156
• Log P: 2.9421446
• 摩尔折射率: 105.5312 cm^3
• 极化性: 40.36879 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.53
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4