(1S,6R)-9-(2-hydroxy-4-methoxybenzoyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 680800
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: C(=O)(N1[C@H]2CC(=O)N(C[C@@H]1CC2)C)c1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C16H20N2O4/c1-17-9-11-4-3-10(7-15(17)20)18(11)16(21)13-6-5-12(22-2)8-14(13)19/h5-6,8,10-11,19H,3-4,7,9H2,1-2H3/t10-,11+/m1/s1
• InChIKey: QXTAZFWPCMYLMC-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(2-hydroxy-4-methoxybenzoyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-(2-hydroxy-4-methoxybenzoyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-(2-hydroxy-4-methoxybenzoyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 8.083469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1680907
• LogD (pH = 7.4): 1.0880985
• Log P: 1.1692139
• 摩尔折射率: 80.6859 cm^3
• 极化性: 30.819693 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.52
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2