(1S,6R)-9-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 714075
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C19H22N2O3/c1-19(2,24)10-9-13-3-5-14(6-4-13)18(23)21-15-7-8-16(21)12-20-17(22)11-15/h3-6,15-16,24H,7-8,11-12H2,1-2H3,(H,20,22)/t15-,16+/m1/s1
• InChIKey: PWHRZVONHAQHLU-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.47331
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1604202
• LogD (pH = 7.4): 1.16042
• Log P: 1.1604203
• 摩尔折射率: 88.8499 cm^3
• 极化性: 34.533173 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 0.04
• LOG S: -2.92
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3